REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2x5a_1_Y DATA FIRST_RESID 1 DATA SEQUENCE MLEANVYDNF NPNYYNISDF SMPNGKKEKR GLPIPKARCQ VINYELWETG DATA SEQUENCE YLYTSSATLT VSVEVGDIVQ ILFPEVVPIE EALGKKKKLN LDMVYLVTDV DATA SEQUENCE DESNKATLKN YFWAMIESLD VPNAITKTTN FAIIDYLIDP NKNNLMSYGY DATA SEQUENCE FFNSSIFAGK ATINRKAETS SAHDVAKRIF SKVQFQPTTT IQHAPSETDP DATA SEQUENCE RNLLFINFAS RNWNRKRITT RVDIKQSVTM DTETIVDRSA YNFAVVFVKN DATA SEQUENCE KATDDYTDPP KMYIAKNNGD VIDYSTYHGD GTDLPDVRTA KTLFYDRDDH DATA SEQUENCE GNPPELSTIK VEISPSTIVT RLIFNQNELL PLYVNDLVDI WYEGKLYSGY DATA SEQUENCE IADRVKTEFN DRLIFVESGD KP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.252 176.300 -0.080 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 2 L N 1.960 123.075 121.223 -0.180 0.000 2.334 2 L HA 0.608 4.948 4.340 -0.000 0.000 0.276 2 L C -0.053 176.652 176.870 -0.274 0.000 1.014 2 L CA 0.145 54.780 54.840 -0.342 0.000 0.815 2 L CB 1.574 43.250 42.059 -0.638 0.000 1.268 2 L HN 0.565 nan 8.230 nan 0.000 0.428 3 E N 2.066 122.113 120.200 -0.255 0.000 2.283 3 E HA 0.627 4.977 4.350 -0.000 0.000 0.278 3 E C -0.774 175.726 176.600 -0.168 0.000 1.027 3 E CA -0.311 55.986 56.400 -0.173 0.000 0.843 3 E CB 1.703 31.327 29.700 -0.126 0.000 1.062 3 E HN 0.574 nan 8.360 nan 0.000 0.401 4 A N 3.736 126.481 122.820 -0.125 0.000 2.371 4 A HA 0.514 4.834 4.320 -0.000 0.000 0.311 4 A C -0.611 176.913 177.584 -0.101 0.000 1.068 4 A CA -0.879 51.100 52.037 -0.097 0.000 0.744 4 A CB 0.867 19.813 19.000 -0.090 0.000 1.239 4 A HN 0.436 nan 8.150 nan 0.000 0.435 5 N N 1.342 119.984 118.700 -0.097 0.000 2.469 5 N HA 0.420 5.160 4.740 -0.000 0.000 0.253 5 N C -0.998 174.307 175.510 -0.340 0.000 0.970 5 N CA -0.157 52.748 53.050 -0.242 0.000 0.940 5 N CB 1.726 40.090 38.487 -0.205 0.000 1.128 5 N HN 0.324 nan 8.380 nan 0.000 0.503 6 V N 4.085 123.788 119.914 -0.352 0.000 2.364 6 V HA 0.368 4.488 4.120 -0.000 0.000 0.272 6 V C -0.522 175.377 176.094 -0.325 0.000 1.036 6 V CA -0.466 61.694 62.300 -0.233 0.000 0.880 6 V CB -0.436 31.319 31.823 -0.113 0.000 0.991 6 V HN 0.436 nan 8.190 nan 0.000 0.460 7 Y N 1.430 121.713 120.300 -0.028 0.000 2.549 7 Y HA 0.456 5.006 4.550 -0.000 0.000 0.339 7 Y C 0.574 176.431 175.900 -0.073 0.000 1.053 7 Y CA -1.047 57.050 58.100 -0.004 0.000 1.105 7 Y CB 1.093 39.594 38.460 0.068 0.000 1.258 7 Y HN 0.496 nan 8.280 nan 0.000 0.478 8 D N 0.971 121.467 120.400 0.160 0.000 2.344 8 D HA -0.066 4.574 4.640 -0.000 0.000 0.244 8 D C -0.129 176.188 176.300 0.028 0.000 1.134 8 D CA -0.129 53.917 54.000 0.077 0.000 0.930 8 D CB 0.682 41.540 40.800 0.097 0.000 1.175 8 D HN 0.610 nan 8.370 nan 0.000 0.437 9 N N 1.522 120.224 118.700 0.002 0.000 2.131 9 N HA -0.173 4.567 4.740 -0.000 0.000 0.276 9 N C -0.456 175.151 175.510 0.161 0.000 1.295 9 N CA 0.191 53.238 53.050 -0.005 0.000 0.818 9 N CB 0.180 38.686 38.487 0.031 0.000 1.049 9 N HN 0.182 nan 8.380 nan 0.000 0.484 10 F N 2.703 122.715 119.950 0.103 0.000 2.678 10 F HA 0.081 4.608 4.527 -0.000 0.000 0.358 10 F C 0.913 176.807 175.800 0.156 0.000 1.256 10 F CA -1.001 57.033 58.000 0.056 0.000 1.278 10 F CB -1.517 37.487 39.000 0.008 0.000 1.681 10 F HN 0.388 nan 8.300 nan 0.000 0.661 11 N N 3.858 122.813 118.700 0.426 0.000 2.434 11 N HA 0.045 4.785 4.740 -0.000 0.000 0.268 11 N C -1.775 173.938 175.510 0.338 0.000 1.256 11 N CA -1.437 51.799 53.050 0.309 0.000 0.914 11 N CB 0.894 39.531 38.487 0.250 0.000 1.088 11 N HN 0.030 nan 8.380 nan 0.000 0.478 12 P HA 0.032 nan 4.420 nan 0.000 0.233 12 P C 0.165 177.530 177.300 0.109 0.000 1.167 12 P CA 0.589 63.768 63.100 0.133 0.000 0.770 12 P CB 0.308 32.037 31.700 0.048 0.000 0.837 13 N N -1.607 117.166 118.700 0.121 0.000 2.459 13 N HA -0.127 4.613 4.740 -0.000 0.000 0.181 13 N C 1.245 176.823 175.510 0.114 0.000 1.046 13 N CA 0.853 53.959 53.050 0.093 0.000 0.904 13 N CB -0.511 38.029 38.487 0.087 0.000 0.964 13 N HN 0.310 nan 8.380 nan 0.000 0.444 14 Y N -0.916 119.380 120.300 -0.007 0.000 2.569 14 Y HA 0.125 4.675 4.550 -0.000 0.000 0.278 14 Y C 1.348 177.135 175.900 -0.188 0.000 1.130 14 Y CA 0.379 58.399 58.100 -0.132 0.000 1.280 14 Y CB -0.225 38.097 38.460 -0.231 0.000 1.379 14 Y HN -0.153 nan 8.280 nan 0.000 0.508 15 Y N 0.061 120.464 120.300 0.171 0.000 2.509 15 Y HA -0.063 4.487 4.550 -0.000 0.000 0.293 15 Y C 1.035 176.927 175.900 -0.014 0.000 1.133 15 Y CA 1.091 59.238 58.100 0.079 0.000 1.283 15 Y CB -0.338 38.206 38.460 0.140 0.000 1.001 15 Y HN 0.113 nan 8.280 nan 0.000 0.555 16 N N 1.047 119.786 118.700 0.064 0.000 3.052 16 N HA 0.202 4.942 4.740 -0.000 0.000 0.302 16 N C -1.275 174.226 175.510 -0.015 0.000 1.332 16 N CA 0.144 53.196 53.050 0.003 0.000 1.129 16 N CB -0.645 37.831 38.487 -0.018 0.000 1.436 16 N HN 0.141 nan 8.380 nan 0.000 0.536 17 I N -0.065 120.489 120.570 -0.026 0.000 2.478 17 I HA 0.158 4.328 4.170 -0.000 0.000 0.287 17 I C -0.117 175.998 176.117 -0.003 0.000 1.042 17 I CA -0.625 60.647 61.300 -0.047 0.000 1.067 17 I CB 1.981 39.903 38.000 -0.129 0.000 1.233 17 I HN -0.006 nan 8.210 nan 0.000 0.431 18 S N 4.043 119.754 115.700 0.018 0.000 3.983 18 S HA 0.035 4.505 4.470 -0.000 0.000 0.194 18 S C 0.682 175.309 174.600 0.046 0.000 1.464 18 S CA -0.374 57.857 58.200 0.051 0.000 1.021 18 S CB -0.594 62.634 63.200 0.047 0.000 1.424 18 S HN 0.724 nan 8.310 nan 0.000 0.473 19 D N 0.127 120.556 120.400 0.048 0.000 2.433 19 D HA -0.005 4.635 4.640 -0.000 0.000 0.211 19 D C 0.190 176.530 176.300 0.066 0.000 1.114 19 D CA -0.533 53.484 54.000 0.029 0.000 0.837 19 D CB -0.144 40.647 40.800 -0.016 0.000 0.984 19 D HN 0.417 nan 8.370 nan 0.000 0.505 20 F N 2.478 122.416 119.950 -0.021 0.000 2.541 20 F HA 0.266 4.793 4.527 -0.000 0.000 0.378 20 F C 0.329 176.128 175.800 -0.003 0.000 1.068 20 F CA -0.450 57.545 58.000 -0.008 0.000 1.199 20 F CB 1.092 40.094 39.000 0.004 0.000 1.091 20 F HN -0.243 nan 8.300 nan 0.000 0.555 21 S N 8.456 123.791 115.700 -0.607 0.000 2.422 21 S HA 0.303 4.773 4.470 -0.000 0.000 0.283 21 S C 0.206 174.338 174.600 -0.779 0.000 1.163 21 S CA -0.941 56.958 58.200 -0.502 0.000 1.054 21 S CB -0.235 62.779 63.200 -0.310 0.000 0.967 21 S HN 0.618 nan 8.310 nan 0.000 0.499 22 M N 5.983 125.333 119.600 -0.415 0.000 2.240 22 M HA 0.210 4.690 4.480 -0.000 0.000 0.333 22 M C -1.364 174.855 176.300 -0.135 0.000 1.110 22 M CA -1.846 53.335 55.300 -0.197 0.000 1.173 22 M CB 0.086 32.699 32.600 0.022 0.000 1.458 22 M HN 0.383 nan 8.290 nan 0.000 0.458 23 P HA -0.146 nan 4.420 nan 0.000 0.219 23 P C 0.931 178.216 177.300 -0.025 0.000 1.146 23 P CA 1.219 64.298 63.100 -0.034 0.000 0.808 23 P CB -0.144 31.563 31.700 0.011 0.000 0.779 24 N N -1.073 117.620 118.700 -0.012 0.000 2.270 24 N HA -0.064 4.676 4.740 -0.000 0.000 0.181 24 N C 1.490 176.988 175.510 -0.020 0.000 1.016 24 N CA 2.105 55.149 53.050 -0.009 0.000 0.870 24 N CB -0.579 37.910 38.487 0.003 0.000 0.979 24 N HN 0.261 nan 8.380 nan 0.000 0.431 25 G N 0.412 109.192 108.800 -0.035 0.000 3.288 25 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.195 25 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.195 25 G C -0.042 174.833 174.900 -0.042 0.000 1.093 25 G CA 0.134 45.209 45.100 -0.042 0.000 0.852 25 G HN 0.728 nan 8.290 nan 0.000 0.453 26 K N 1.924 122.311 120.400 -0.021 0.000 2.336 26 K HA 0.519 4.839 4.320 -0.000 0.000 0.262 26 K C -0.159 176.437 176.600 -0.006 0.000 0.992 26 K CA 0.061 56.343 56.287 -0.008 0.000 0.927 26 K CB 0.569 33.074 32.500 0.008 0.000 0.956 26 K HN 0.044 nan 8.250 nan 0.000 0.495 27 K N 2.504 122.910 120.400 0.010 0.000 2.183 27 K HA 0.254 4.574 4.320 -0.000 0.000 0.274 27 K C -0.464 176.186 176.600 0.084 0.000 1.009 27 K CA -0.474 55.831 56.287 0.031 0.000 0.888 27 K CB 1.402 33.912 32.500 0.017 0.000 1.078 27 K HN 0.652 nan 8.250 nan 0.000 0.459 28 E N 1.638 121.940 120.200 0.169 0.000 2.378 28 E HA 0.302 4.652 4.350 -0.000 0.000 0.265 28 E C -0.535 176.185 176.600 0.200 0.000 0.932 28 E CA -0.888 55.626 56.400 0.190 0.000 0.795 28 E CB 2.010 31.845 29.700 0.225 0.000 1.296 28 E HN 0.263 nan 8.360 nan 0.000 0.438 29 K N 1.136 121.622 120.400 0.143 0.000 2.355 29 K HA 0.148 4.468 4.320 -0.000 0.000 0.270 29 K C 0.120 176.783 176.600 0.106 0.000 1.003 29 K CA 0.004 56.377 56.287 0.142 0.000 0.957 29 K CB 0.490 33.105 32.500 0.193 0.000 0.939 29 K HN 0.153 nan 8.250 nan 0.000 0.482 30 R N 1.098 121.670 120.500 0.120 0.000 2.480 30 R HA -0.024 4.316 4.340 -0.000 0.000 0.303 30 R C 0.667 177.012 176.300 0.075 0.000 0.985 30 R CA -0.068 56.084 56.100 0.086 0.000 1.051 30 R CB 0.115 30.460 30.300 0.075 0.000 0.935 30 R HN 0.706 nan 8.270 nan 0.000 0.410 31 G N 3.029 111.678 108.800 -0.253 0.000 2.569 31 G HA2 0.195 4.155 3.960 -0.000 0.000 0.249 31 G HA3 0.195 4.155 3.960 -0.000 0.000 0.249 31 G C 0.109 174.870 174.900 -0.230 0.000 1.216 31 G CA -0.787 44.062 45.100 -0.417 0.000 0.845 31 G HN 0.416 nan 8.290 nan 0.000 0.568 32 L N 2.224 123.147 121.223 -0.500 0.000 2.483 32 L HA 0.168 4.508 4.340 -0.000 0.000 0.276 32 L C -1.134 175.599 176.870 -0.228 0.000 1.213 32 L CA -1.222 53.262 54.840 -0.593 0.000 0.843 32 L CB 0.505 42.049 42.059 -0.859 0.000 1.107 32 L HN 0.420 nan 8.230 nan 0.000 0.487 33 P HA 0.222 nan 4.420 nan 0.000 0.279 33 P C -0.758 176.700 177.300 0.264 0.000 1.282 33 P CA -0.549 62.659 63.100 0.180 0.000 0.788 33 P CB 0.648 32.535 31.700 0.311 0.000 1.139 34 I N -3.231 117.482 120.570 0.240 0.000 2.581 34 I HA 0.434 4.604 4.170 -0.000 0.000 0.288 34 I C -2.480 173.736 176.117 0.165 0.000 1.047 34 I CA -2.887 58.540 61.300 0.211 0.000 1.374 34 I CB -0.900 37.162 38.000 0.104 0.000 1.423 34 I HN 0.069 nan 8.210 nan 0.000 0.549 35 P HA 0.085 nan 4.420 nan 0.000 0.267 35 P C -0.071 177.133 177.300 -0.160 0.000 1.205 35 P CA -0.321 62.518 63.100 -0.435 0.000 0.765 35 P CB 0.492 31.839 31.700 -0.588 0.000 0.828 36 K N 2.594 122.930 120.400 -0.107 0.000 2.280 36 K HA 0.113 4.433 4.320 -0.000 0.000 0.202 36 K C 0.381 176.944 176.600 -0.062 0.000 1.047 36 K CA 0.761 57.023 56.287 -0.042 0.000 0.942 36 K CB 0.066 32.561 32.500 -0.009 0.000 0.739 36 K HN 0.399 nan 8.250 nan 0.000 0.457 37 A N 1.233 123.990 122.820 -0.105 0.000 2.540 37 A HA 0.506 4.826 4.320 -0.000 0.000 0.297 37 A C -1.663 175.847 177.584 -0.122 0.000 1.056 37 A CA -1.013 50.970 52.037 -0.091 0.000 0.700 37 A CB 1.526 20.486 19.000 -0.066 0.000 1.280 37 A HN 0.225 nan 8.150 nan 0.000 0.398 38 R N 1.232 121.673 120.500 -0.098 0.000 2.229 38 R HA 0.655 4.995 4.340 -0.000 0.000 0.328 38 R C -0.160 176.093 176.300 -0.078 0.000 1.009 38 R CA 0.275 56.317 56.100 -0.098 0.000 0.864 38 R CB -0.088 30.164 30.300 -0.079 0.000 1.085 38 R HN 1.393 nan 8.270 nan 0.000 0.453 39 C N 2.822 122.073 119.300 -0.082 0.000 3.157 39 C HA 0.755 5.215 4.460 -0.000 0.000 0.368 39 C C -1.386 173.559 174.990 -0.076 0.000 1.623 39 C CA -0.834 58.143 59.018 -0.069 0.000 1.530 39 C CB 2.061 29.764 27.740 -0.062 0.000 2.152 39 C HN 0.811 nan 8.230 nan 0.000 0.456 40 Q N 1.144 120.902 119.800 -0.069 0.000 2.323 40 Q HA 0.562 4.902 4.340 -0.000 0.000 0.271 40 Q C -1.034 174.920 176.000 -0.077 0.000 1.048 40 Q CA -0.429 55.326 55.803 -0.081 0.000 0.792 40 Q CB 1.478 30.177 28.738 -0.065 0.000 1.280 40 Q HN 1.180 nan 8.270 nan 0.000 0.441 41 V N 4.402 124.244 119.914 -0.119 0.000 2.432 41 V HA 0.527 4.647 4.120 -0.000 0.000 0.271 41 V C -0.542 175.552 176.094 -0.000 0.000 1.046 41 V CA -0.364 61.871 62.300 -0.109 0.000 0.945 41 V CB 0.066 31.761 31.823 -0.214 0.000 0.992 41 V HN 0.725 nan 8.190 nan 0.000 0.471 42 I N 3.152 123.774 120.570 0.086 0.000 2.740 42 I HA 0.570 4.740 4.170 -0.000 0.000 0.303 42 I C 0.241 176.442 176.117 0.140 0.000 1.044 42 I CA -0.763 60.618 61.300 0.135 0.000 1.064 42 I CB 1.655 39.678 38.000 0.040 0.000 1.249 42 I HN 0.762 nan 8.210 nan 0.000 0.433 43 N N 2.835 121.560 118.700 0.043 0.000 2.642 43 N HA -0.242 4.498 4.740 -0.000 0.000 0.269 43 N C -1.600 173.923 175.510 0.022 0.000 1.073 43 N CA 0.910 53.941 53.050 -0.032 0.000 0.748 43 N CB -0.424 38.062 38.487 -0.000 0.000 0.894 43 N HN 0.798 nan 8.380 nan 0.000 0.548 44 Y N -0.603 119.656 120.300 -0.069 0.000 2.549 44 Y HA 0.744 5.294 4.550 -0.000 0.000 0.339 44 Y C -0.140 175.712 175.900 -0.081 0.000 1.053 44 Y CA -1.256 56.800 58.100 -0.073 0.000 1.105 44 Y CB 1.264 39.676 38.460 -0.080 0.000 1.258 44 Y HN 0.163 nan 8.280 nan 0.000 0.478 45 E N 3.333 123.583 120.200 0.084 0.000 2.460 45 E HA 0.385 4.735 4.350 -0.000 0.000 0.249 45 E C -2.181 174.389 176.600 -0.051 0.000 0.962 45 E CA -0.430 55.938 56.400 -0.053 0.000 0.787 45 E CB 0.779 30.457 29.700 -0.037 0.000 1.341 45 E HN 0.865 nan 8.360 nan 0.000 0.407 46 L N 4.280 125.478 121.223 -0.042 0.000 2.298 46 L HA 0.510 4.850 4.340 -0.000 0.000 0.284 46 L C -0.782 176.067 176.870 -0.034 0.000 1.013 46 L CA -0.860 54.006 54.840 0.044 0.000 0.824 46 L CB 0.889 43.083 42.059 0.225 0.000 1.221 46 L HN 0.446 nan 8.230 nan 0.000 0.418 47 W N 2.208 123.692 121.300 0.307 0.000 2.351 47 W HA 0.277 4.937 4.660 0.000 0.000 0.311 47 W C 1.335 178.045 176.519 0.318 0.000 1.168 47 W CA -0.302 57.214 57.345 0.285 0.000 1.200 47 W CB 1.246 30.862 29.460 0.260 0.000 1.221 47 W HN 0.582 nan 8.180 nan 0.000 0.519 48 E N 0.517 120.961 120.200 0.407 0.000 2.051 48 E HA -0.224 4.126 4.350 -0.000 0.000 0.192 48 E C 1.853 178.583 176.600 0.217 0.000 0.991 48 E CA 2.380 58.917 56.400 0.228 0.000 0.799 48 E CB 0.345 30.120 29.700 0.125 0.000 0.748 48 E HN 0.591 nan 8.360 nan 0.000 0.449 49 T N -5.072 109.657 114.554 0.291 0.000 2.964 49 T HA 0.279 4.629 4.350 -0.000 0.000 0.249 49 T C 1.240 176.217 174.700 0.462 0.000 1.000 49 T CA 0.375 62.654 62.100 0.299 0.000 0.992 49 T CB 0.863 69.853 68.868 0.203 0.000 1.087 49 T HN 0.281 nan 8.240 nan 0.000 0.489 50 G N 1.305 110.329 108.800 0.373 0.000 2.248 50 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.263 50 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.263 50 G C 0.122 174.956 174.900 -0.111 0.000 1.082 50 G CA 0.369 45.576 45.100 0.178 0.000 0.863 50 G HN 0.660 nan 8.290 nan 0.000 0.495 51 Y N -0.656 119.535 120.300 -0.182 0.000 2.314 51 Y HA 0.324 4.874 4.550 -0.000 0.000 0.293 51 Y C 2.214 177.867 175.900 -0.412 0.000 1.129 51 Y CA 2.362 60.295 58.100 -0.278 0.000 1.201 51 Y CB 0.020 38.401 38.460 -0.132 0.000 0.999 51 Y HN 0.372 nan 8.280 nan 0.000 0.541 52 L N -2.334 118.521 121.223 -0.615 0.000 2.641 52 L HA 0.305 4.645 4.340 -0.000 0.000 0.207 52 L C -0.841 175.488 176.870 -0.902 0.000 1.049 52 L CA 0.122 54.435 54.840 -0.877 0.000 0.866 52 L CB 0.051 41.567 42.059 -0.905 0.000 1.264 52 L HN -0.051 nan 8.230 nan 0.000 0.483 53 Y N -0.393 119.447 120.300 -0.768 0.000 2.528 53 Y HA 0.538 5.088 4.550 0.000 0.000 0.335 53 Y C 0.374 175.981 175.900 -0.487 0.000 1.093 53 Y CA -1.045 56.669 58.100 -0.642 0.000 1.134 53 Y CB 1.123 39.154 38.460 -0.715 0.000 1.253 53 Y HN -0.040 nan 8.280 nan 0.000 0.478 54 T N -1.461 113.090 114.554 -0.004 0.000 2.875 54 T HA 0.498 4.848 4.350 -0.000 0.000 0.284 54 T C 0.006 174.852 174.700 0.243 0.000 0.995 54 T CA -0.983 61.175 62.100 0.098 0.000 1.060 54 T CB 1.053 69.955 68.868 0.057 0.000 0.967 54 T HN 0.535 nan 8.240 nan 0.000 0.476 55 S N 2.052 117.914 115.700 0.270 0.000 2.593 55 S HA 0.576 5.046 4.470 -0.000 0.000 0.269 55 S C 0.378 174.989 174.600 0.019 0.000 1.334 55 S CA -0.806 57.498 58.200 0.172 0.000 1.015 55 S CB 0.557 63.658 63.200 -0.164 0.000 0.912 55 S HN 1.127 nan 8.310 nan 0.000 0.541 56 S N -0.269 115.432 115.700 0.001 0.000 2.536 56 S HA 0.832 5.302 4.470 -0.000 0.000 0.271 56 S C -1.044 173.557 174.600 0.002 0.000 1.134 56 S CA -0.731 57.467 58.200 -0.004 0.000 0.897 56 S CB 1.690 64.909 63.200 0.032 0.000 1.094 56 S HN 1.172 nan 8.310 nan 0.000 0.473 57 A N 1.764 124.583 122.820 -0.003 0.000 2.566 57 A HA 0.739 5.059 4.320 -0.000 0.000 0.297 57 A C -0.581 177.013 177.584 0.015 0.000 1.059 57 A CA -0.801 51.254 52.037 0.029 0.000 0.691 57 A CB 1.359 20.358 19.000 -0.002 0.000 1.282 57 A HN 0.869 nan 8.150 nan 0.000 0.401 58 T N 2.765 117.337 114.554 0.030 0.000 2.738 58 T HA 0.540 4.890 4.350 -0.000 0.000 0.298 58 T C -0.184 174.519 174.700 0.006 0.000 0.962 58 T CA 0.091 62.200 62.100 0.015 0.000 0.972 58 T CB -0.191 68.687 68.868 0.017 0.000 0.928 58 T HN 0.423 nan 8.240 nan 0.000 0.474 59 L N 2.827 124.045 121.223 -0.008 0.000 2.334 59 L HA 0.378 4.718 4.340 -0.000 0.000 0.275 59 L C 2.135 178.993 176.870 -0.019 0.000 1.036 59 L CA -0.778 54.050 54.840 -0.020 0.000 0.807 59 L CB 1.244 43.287 42.059 -0.027 0.000 1.231 59 L HN 0.735 nan 8.230 nan 0.000 0.438 60 T N -1.049 113.490 114.554 -0.025 0.000 2.746 60 T HA -0.094 4.256 4.350 -0.000 0.000 0.267 60 T C 0.817 175.503 174.700 -0.023 0.000 1.039 60 T CA 0.614 62.700 62.100 -0.023 0.000 1.142 60 T CB -0.051 68.801 68.868 -0.027 0.000 0.866 60 T HN 0.231 nan 8.240 nan 0.000 0.444 61 V N 2.930 122.827 119.914 -0.029 0.000 2.834 61 V HA 0.437 4.557 4.120 -0.000 0.000 0.301 61 V C 0.572 176.653 176.094 -0.022 0.000 1.066 61 V CA -0.459 61.824 62.300 -0.027 0.000 1.052 61 V CB 1.311 33.113 31.823 -0.036 0.000 1.021 61 V HN 0.728 nan 8.190 nan 0.000 0.480 62 S N 6.192 121.881 115.700 -0.018 0.000 3.900 62 S HA 0.256 4.726 4.470 -0.000 0.000 0.248 62 S C -0.212 174.380 174.600 -0.014 0.000 1.310 62 S CA -0.275 57.917 58.200 -0.014 0.000 0.915 62 S CB -0.324 62.869 63.200 -0.011 0.000 1.588 62 S HN 1.247 nan 8.310 nan 0.000 0.472 63 V N 0.880 120.785 119.914 -0.015 0.000 2.963 63 V HA 0.511 4.631 4.120 -0.000 0.000 0.306 63 V C -0.003 176.086 176.094 -0.008 0.000 1.077 63 V CA -0.696 61.597 62.300 -0.013 0.000 1.124 63 V CB 0.371 32.187 31.823 -0.013 0.000 0.987 63 V HN 0.895 nan 8.190 nan 0.000 0.487 64 E N 2.185 122.381 120.200 -0.006 0.000 2.320 64 E HA 0.659 5.009 4.350 -0.000 0.000 0.264 64 E C -1.097 175.501 176.600 -0.003 0.000 0.923 64 E CA -1.218 55.180 56.400 -0.004 0.000 0.796 64 E CB 2.018 31.716 29.700 -0.003 0.000 1.262 64 E HN 0.542 nan 8.360 nan 0.000 0.428 65 V N 1.738 121.651 119.914 -0.002 0.000 2.557 65 V HA 0.256 4.376 4.120 -0.000 0.000 0.301 65 V C 1.312 177.404 176.094 -0.004 0.000 1.026 65 V CA 1.780 64.079 62.300 -0.002 0.000 1.137 65 V CB -0.172 31.650 31.823 -0.002 0.000 0.917 65 V HN 1.075 nan 8.190 nan 0.000 0.484 66 G N 3.842 112.638 108.800 -0.007 0.000 2.339 66 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.209 66 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.209 66 G C -0.076 174.808 174.900 -0.027 0.000 1.015 66 G CA -0.112 44.979 45.100 -0.014 0.000 0.635 66 G HN 0.663 nan 8.290 nan 0.000 0.499 67 D N 1.884 122.271 120.400 -0.021 0.000 2.449 67 D HA 0.390 5.030 4.640 -0.000 0.000 0.236 67 D C 0.886 177.158 176.300 -0.046 0.000 1.149 67 D CA 0.283 54.264 54.000 -0.033 0.000 0.878 67 D CB 0.694 41.487 40.800 -0.012 0.000 1.198 67 D HN 0.263 nan 8.370 nan 0.000 0.446 68 I N 1.739 122.242 120.570 -0.112 0.000 2.331 68 I HA 0.175 4.345 4.170 -0.000 0.000 0.292 68 I C 0.072 176.230 176.117 0.068 0.000 0.998 68 I CA -0.740 60.495 61.300 -0.109 0.000 1.267 68 I CB 0.980 38.627 38.000 -0.590 0.000 1.386 68 I HN -0.025 nan 8.210 nan 0.000 0.476 69 V N 6.645 126.642 119.914 0.138 0.000 2.347 69 V HA 0.296 4.416 4.120 -0.000 0.000 0.280 69 V C 0.224 176.445 176.094 0.212 0.000 1.021 69 V CA -0.669 61.728 62.300 0.162 0.000 0.847 69 V CB 1.499 33.406 31.823 0.139 0.000 0.990 69 V HN 0.738 nan 8.190 nan 0.000 0.444 70 Q N 4.935 124.855 119.800 0.201 0.000 2.398 70 Q HA 0.502 4.842 4.340 -0.000 0.000 0.251 70 Q C -1.091 174.973 176.000 0.106 0.000 0.999 70 Q CA -0.585 55.329 55.803 0.185 0.000 0.874 70 Q CB 1.060 29.984 28.738 0.310 0.000 1.215 70 Q HN 0.725 nan 8.270 nan 0.000 0.470 71 I N 5.042 125.675 120.570 0.105 0.000 2.352 71 I HA 0.171 4.341 4.170 -0.000 0.000 0.290 71 I C -0.366 175.745 176.117 -0.011 0.000 1.036 71 I CA -0.122 61.177 61.300 -0.002 0.000 1.336 71 I CB 0.814 38.818 38.000 0.007 0.000 1.407 71 I HN 0.476 nan 8.210 nan 0.000 0.497 72 L N 6.716 127.854 121.223 -0.143 0.000 2.325 72 L HA 0.555 4.895 4.340 -0.000 0.000 0.279 72 L C -0.874 175.836 176.870 -0.267 0.000 1.054 72 L CA -0.420 54.376 54.840 -0.072 0.000 0.804 72 L CB 0.730 42.765 42.059 -0.041 0.000 1.200 72 L HN 0.368 nan 8.230 nan 0.000 0.436 73 F N 1.805 121.752 119.950 -0.005 0.000 2.529 73 F HA 0.384 4.911 4.527 -0.000 0.000 0.320 73 F C -1.699 174.102 175.800 0.002 0.000 1.118 73 F CA -1.612 56.386 58.000 -0.003 0.000 0.915 73 F CB 1.729 40.730 39.000 0.001 0.000 1.161 73 F HN 0.342 nan 8.300 nan 0.000 0.445 74 P HA 0.038 nan 4.420 nan 0.000 0.246 74 P C -1.022 176.334 177.300 0.092 0.000 1.686 74 P CA 0.320 63.477 63.100 0.094 0.000 0.867 74 P CB -0.293 31.441 31.700 0.057 0.000 1.733 75 E N -0.730 119.535 120.200 0.109 0.000 2.393 75 E HA 0.535 4.885 4.350 -0.000 0.000 0.273 75 E C -0.977 175.646 176.600 0.039 0.000 0.918 75 E CA -1.341 55.094 56.400 0.059 0.000 0.773 75 E CB 2.256 31.979 29.700 0.039 0.000 1.275 75 E HN -0.133 nan 8.360 nan 0.000 0.451 76 V N -0.970 118.950 119.914 0.011 0.000 2.555 76 V HA 0.634 4.754 4.120 -0.000 0.000 0.302 76 V C -0.436 175.643 176.094 -0.026 0.000 1.038 76 V CA -0.941 61.363 62.300 0.006 0.000 0.887 76 V CB 1.471 33.306 31.823 0.018 0.000 0.991 76 V HN 0.545 nan 8.190 nan 0.000 0.434 77 V N 6.118 126.021 119.914 -0.019 0.000 2.347 77 V HA 0.478 4.598 4.120 -0.000 0.000 0.280 77 V C -2.216 173.879 176.094 0.000 0.000 1.021 77 V CA -1.471 60.807 62.300 -0.036 0.000 0.847 77 V CB 1.852 33.649 31.823 -0.043 0.000 0.990 77 V HN 0.916 nan 8.190 nan 0.000 0.444 78 P HA 0.421 nan 4.420 nan 0.000 0.292 78 P C -0.846 176.481 177.300 0.044 0.000 1.326 78 P CA -0.373 62.738 63.100 0.018 0.000 0.787 78 P CB 1.032 32.739 31.700 0.010 0.000 0.903 79 I N -0.745 119.861 120.570 0.060 0.000 2.377 79 I HA 0.523 4.693 4.170 -0.000 0.000 0.293 79 I C -0.068 176.104 176.117 0.092 0.000 0.987 79 I CA -0.920 60.441 61.300 0.102 0.000 1.185 79 I CB 1.795 39.884 38.000 0.150 0.000 1.341 79 I HN 0.140 nan 8.210 nan 0.000 0.455 80 E N 5.115 125.412 120.200 0.161 0.000 1.996 80 E HA 0.098 4.448 4.350 -0.000 0.000 0.280 80 E C 0.583 177.371 176.600 0.314 0.000 1.092 80 E CA -0.066 56.454 56.400 0.201 0.000 0.862 80 E CB 0.731 30.598 29.700 0.279 0.000 1.066 80 E HN 0.870 nan 8.360 nan 0.000 0.396 81 E N 3.062 123.334 120.200 0.119 0.000 2.250 81 E HA 0.110 4.460 4.350 -0.000 0.000 0.192 81 E C 0.227 176.839 176.600 0.019 0.000 0.986 81 E CA 0.064 56.520 56.400 0.093 0.000 0.849 81 E CB 0.460 30.035 29.700 -0.208 0.000 0.797 81 E HN 0.245 nan 8.360 nan 0.000 0.482 82 A N 1.070 123.731 122.820 -0.265 0.000 2.469 82 A HA 0.343 4.663 4.320 -0.000 0.000 0.299 82 A C 0.508 177.567 177.584 -0.874 0.000 1.098 82 A CA -0.742 50.918 52.037 -0.628 0.000 0.737 82 A CB 1.409 20.187 19.000 -0.371 0.000 1.312 82 A HN 0.149 nan 8.150 nan 0.000 0.414 83 L N 0.842 121.381 121.223 -1.140 0.000 2.034 83 L HA -0.206 4.134 4.340 -0.000 0.000 0.217 83 L C 1.571 178.176 176.870 -0.441 0.000 1.077 83 L CA 3.299 57.548 54.840 -0.985 0.000 0.769 83 L CB -0.852 40.835 42.059 -0.620 0.000 0.890 83 L HN 0.940 nan 8.230 nan 0.000 0.435 84 G N -1.433 107.178 108.800 -0.314 0.000 2.784 84 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.208 84 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.208 84 G C 0.778 175.598 174.900 -0.134 0.000 1.120 84 G CA -0.317 44.681 45.100 -0.170 0.000 0.774 84 G HN 0.135 nan 8.290 nan 0.000 0.528 85 K N 1.349 121.645 120.400 -0.172 0.000 2.339 85 K HA 0.317 4.637 4.320 -0.000 0.000 0.286 85 K C -0.626 175.916 176.600 -0.096 0.000 1.050 85 K CA 0.129 56.337 56.287 -0.133 0.000 0.956 85 K CB 0.599 33.004 32.500 -0.159 0.000 0.990 85 K HN 0.013 nan 8.250 nan 0.000 0.475 86 K N 3.298 123.658 120.400 -0.066 0.000 2.316 86 K HA 0.271 4.591 4.320 -0.000 0.000 0.251 86 K C -1.040 175.527 176.600 -0.054 0.000 0.934 86 K CA -0.839 55.426 56.287 -0.037 0.000 0.802 86 K CB 1.812 34.307 32.500 -0.009 0.000 1.171 86 K HN 0.542 nan 8.250 nan 0.000 0.426 87 K N 1.358 121.725 120.400 -0.055 0.000 2.378 87 K HA 0.359 4.679 4.320 -0.000 0.000 0.252 87 K C -0.682 175.910 176.600 -0.014 0.000 0.931 87 K CA -1.072 55.181 56.287 -0.057 0.000 0.794 87 K CB 1.722 34.149 32.500 -0.122 0.000 1.181 87 K HN 0.076 nan 8.250 nan 0.000 0.425 88 K N 3.482 123.883 120.400 0.001 0.000 2.166 88 K HA 0.082 4.402 4.320 -0.000 0.000 0.273 88 K C -0.613 176.015 176.600 0.047 0.000 1.095 88 K CA -0.228 56.072 56.287 0.023 0.000 0.985 88 K CB 0.142 32.656 32.500 0.023 0.000 1.172 88 K HN 0.565 nan 8.250 nan 0.000 0.401 89 L N 4.361 125.619 121.223 0.057 0.000 2.272 89 L HA 0.252 4.592 4.340 -0.000 0.000 0.289 89 L C -0.275 176.639 176.870 0.074 0.000 1.032 89 L CA -0.314 54.582 54.840 0.092 0.000 0.810 89 L CB 0.885 43.016 42.059 0.119 0.000 1.205 89 L HN 0.466 nan 8.230 nan 0.000 0.422 90 N N 4.072 122.824 118.700 0.087 0.000 2.513 90 N HA 0.076 4.816 4.740 -0.000 0.000 0.268 90 N C -0.206 175.351 175.510 0.077 0.000 1.180 90 N CA -0.404 52.693 53.050 0.078 0.000 0.948 90 N CB 1.496 40.035 38.487 0.086 0.000 1.083 90 N HN 0.477 nan 8.380 nan 0.000 0.455 91 L N 2.632 123.896 121.223 0.069 0.000 2.477 91 L HA 0.101 4.441 4.340 -0.000 0.000 0.272 91 L C -0.283 176.680 176.870 0.155 0.000 1.157 91 L CA 0.758 55.627 54.840 0.048 0.000 0.889 91 L CB -0.149 41.879 42.059 -0.052 0.000 1.158 91 L HN 0.402 nan 8.230 nan 0.000 0.473 92 D N 4.827 125.293 120.400 0.111 0.000 2.732 92 D HA 0.509 5.149 4.640 -0.000 0.000 0.229 92 D C -0.933 175.429 176.300 0.103 0.000 1.152 92 D CA -0.151 53.940 54.000 0.151 0.000 0.854 92 D CB 1.895 42.744 40.800 0.082 0.000 1.590 92 D HN 0.476 nan 8.370 nan 0.000 0.468 93 M N 2.074 121.759 119.600 0.141 0.000 1.999 93 M HA 0.312 4.792 4.480 -0.000 0.000 0.299 93 M C -1.208 174.989 176.300 -0.173 0.000 0.900 93 M CA -0.780 54.514 55.300 -0.009 0.000 0.904 93 M CB 1.812 34.559 32.600 0.246 0.000 1.477 93 M HN -0.024 nan 8.290 nan 0.000 0.403 94 V N 4.144 123.879 119.914 -0.298 0.000 2.370 94 V HA 0.479 4.599 4.120 -0.000 0.000 0.279 94 V C -0.921 175.021 176.094 -0.254 0.000 1.029 94 V CA -0.313 61.882 62.300 -0.175 0.000 0.870 94 V CB 0.743 32.493 31.823 -0.122 0.000 0.984 94 V HN 0.604 nan 8.190 nan 0.000 0.451 95 Y N 3.796 124.217 120.300 0.203 0.000 2.605 95 Y HA 0.708 5.258 4.550 -0.000 0.000 0.343 95 Y C -0.318 175.690 175.900 0.180 0.000 1.036 95 Y CA -1.107 57.120 58.100 0.211 0.000 1.065 95 Y CB 1.999 40.555 38.460 0.160 0.000 1.288 95 Y HN 0.548 nan 8.280 nan 0.000 0.481 96 L N 1.426 122.832 121.223 0.305 0.000 2.317 96 L HA 0.730 5.070 4.340 -0.000 0.000 0.281 96 L C -1.203 175.731 176.870 0.108 0.000 1.024 96 L CA -0.655 54.266 54.840 0.135 0.000 0.810 96 L CB 1.291 43.362 42.059 0.020 0.000 1.240 96 L HN 0.456 nan 8.230 nan 0.000 0.427 97 V N 4.735 124.684 119.914 0.058 0.000 2.439 97 V HA 0.141 4.261 4.120 -0.000 0.000 0.271 97 V C 1.272 177.378 176.094 0.021 0.000 1.040 97 V CA 0.645 62.966 62.300 0.036 0.000 1.002 97 V CB 0.495 32.329 31.823 0.019 0.000 1.000 97 V HN 1.045 nan 8.190 nan 0.000 0.477 98 T N 0.532 115.099 114.554 0.022 0.000 3.010 98 T HA 0.144 4.494 4.350 -0.000 0.000 0.252 98 T C 0.305 175.008 174.700 0.005 0.000 1.047 98 T CA 0.451 62.558 62.100 0.012 0.000 1.140 98 T CB 0.281 69.159 68.868 0.017 0.000 0.885 98 T HN 0.598 nan 8.240 nan 0.000 0.464 99 D N -0.453 119.950 120.400 0.006 0.000 2.836 99 D HA 0.466 5.106 4.640 -0.000 0.000 0.215 99 D C -1.851 174.450 176.300 0.002 0.000 1.255 99 D CA -0.522 53.479 54.000 0.003 0.000 0.822 99 D CB 2.199 43.000 40.800 0.002 0.000 1.656 99 D HN 0.053 nan 8.370 nan 0.000 0.511 100 V N 3.511 123.425 119.914 0.001 0.000 2.495 100 V HA 0.453 4.573 4.120 -0.000 0.000 0.298 100 V C 0.030 176.124 176.094 -0.000 0.000 1.031 100 V CA -0.756 61.544 62.300 -0.000 0.000 0.871 100 V CB 1.581 33.403 31.823 -0.002 0.000 0.988 100 V HN 0.672 nan 8.190 nan 0.000 0.432 101 D N 3.127 123.527 120.400 0.000 0.000 2.511 101 D HA 0.193 4.833 4.640 -0.000 0.000 0.276 101 D C 0.841 177.141 176.300 -0.000 0.000 1.220 101 D CA -0.517 53.483 54.000 0.001 0.000 1.077 101 D CB 0.808 41.609 40.800 0.002 0.000 1.126 101 D HN 0.400 nan 8.370 nan 0.000 0.583 102 E N -0.540 119.660 120.200 -0.000 0.000 2.077 102 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 102 E C 1.658 178.258 176.600 -0.001 0.000 0.989 102 E CA 1.791 58.191 56.400 -0.001 0.000 0.800 102 E CB -0.426 29.274 29.700 -0.001 0.000 0.746 102 E HN 0.496 nan 8.360 nan 0.000 0.452 103 S N 0.128 115.828 115.700 0.000 0.000 2.754 103 S HA 0.070 4.540 4.470 -0.000 0.000 0.223 103 S C 0.468 175.068 174.600 0.000 0.000 0.951 103 S CA 0.265 58.466 58.200 0.001 0.000 0.954 103 S CB -0.518 62.684 63.200 0.002 0.000 0.780 103 S HN 0.316 nan 8.310 nan 0.000 0.509 104 N N 1.259 119.958 118.700 -0.001 0.000 2.708 104 N HA -0.219 4.521 4.740 -0.000 0.000 0.251 104 N C -0.302 175.208 175.510 -0.001 0.000 1.123 104 N CA 0.962 54.011 53.050 -0.002 0.000 0.739 104 N CB -1.231 37.253 38.487 -0.005 0.000 1.113 104 N HN 0.704 nan 8.380 nan 0.000 0.561 105 K N 0.472 120.873 120.400 0.001 0.000 2.310 105 K HA 0.472 4.792 4.320 -0.000 0.000 0.290 105 K C -0.434 176.166 176.600 0.001 0.000 1.077 105 K CA 0.115 56.404 56.287 0.004 0.000 0.922 105 K CB 0.338 32.842 32.500 0.007 0.000 1.057 105 K HN 0.279 nan 8.250 nan 0.000 0.479 106 A N 3.735 126.553 122.820 -0.003 0.000 2.301 106 A HA 0.272 4.592 4.320 -0.000 0.000 0.298 106 A C -0.328 177.249 177.584 -0.011 0.000 1.185 106 A CA -0.506 51.527 52.037 -0.006 0.000 0.830 106 A CB 0.654 19.649 19.000 -0.009 0.000 1.112 106 A HN 0.713 nan 8.150 nan 0.000 0.508 107 T N 3.953 118.505 114.554 -0.003 0.000 2.723 107 T HA 0.431 4.781 4.350 -0.000 0.000 0.297 107 T C -0.114 174.585 174.700 -0.002 0.000 0.925 107 T CA 0.203 62.304 62.100 0.001 0.000 1.030 107 T CB -0.296 68.580 68.868 0.012 0.000 0.905 107 T HN 0.419 nan 8.240 nan 0.000 0.502 108 L N 3.726 124.926 121.223 -0.038 0.000 2.282 108 L HA 0.512 4.852 4.340 -0.000 0.000 0.288 108 L C 0.401 177.314 176.870 0.072 0.000 1.033 108 L CA -0.688 54.122 54.840 -0.050 0.000 0.807 108 L CB 1.241 43.085 42.059 -0.359 0.000 1.209 108 L HN 0.422 nan 8.230 nan 0.000 0.423 109 K N 2.776 123.298 120.400 0.204 0.000 2.274 109 K HA 0.319 4.639 4.320 -0.000 0.000 0.262 109 K C -0.526 176.345 176.600 0.452 0.000 0.961 109 K CA -0.815 55.636 56.287 0.274 0.000 0.833 109 K CB 0.987 33.583 32.500 0.160 0.000 1.102 109 K HN 0.461 nan 8.250 nan 0.000 0.436 110 N N 3.479 122.509 118.700 0.550 0.000 2.365 110 N HA -0.100 4.640 4.740 -0.000 0.000 0.265 110 N C 0.394 176.138 175.510 0.391 0.000 1.288 110 N CA 0.357 53.703 53.050 0.493 0.000 0.869 110 N CB 0.121 38.939 38.487 0.551 0.000 1.071 110 N HN 0.537 nan 8.380 nan 0.000 0.480 111 Y N 2.564 122.963 120.300 0.165 0.000 2.096 111 Y HA -0.399 4.151 4.550 -0.000 0.000 0.278 111 Y C 1.857 177.824 175.900 0.110 0.000 1.192 111 Y CA 1.768 59.937 58.100 0.114 0.000 1.143 111 Y CB -0.268 38.228 38.460 0.060 0.000 0.963 111 Y HN 0.716 nan 8.280 nan 0.000 0.505 112 F N -0.886 119.130 119.950 0.110 0.000 2.075 112 F HA -0.257 4.270 4.527 -0.000 0.000 0.297 112 F C 1.673 177.382 175.800 -0.152 0.000 1.113 112 F CA 2.044 59.984 58.000 -0.099 0.000 1.218 112 F CB -0.891 37.914 39.000 -0.325 0.000 0.984 112 F HN 0.071 nan 8.300 nan 0.000 0.472 113 W N 0.153 121.525 121.300 0.120 0.000 2.465 113 W HA 0.034 4.694 4.660 -0.000 0.000 0.268 113 W C 2.409 178.876 176.519 -0.087 0.000 1.242 113 W CA 1.035 58.396 57.345 0.027 0.000 1.248 113 W CB -0.829 28.755 29.460 0.208 0.000 1.118 113 W HN 0.110 nan 8.180 nan 0.000 0.587 114 A N -0.459 122.400 122.820 0.065 0.000 2.123 114 A HA 0.007 4.327 4.320 -0.000 0.000 0.214 114 A C 1.848 179.315 177.584 -0.196 0.000 1.152 114 A CA 0.940 52.942 52.037 -0.057 0.000 0.728 114 A CB -0.478 18.477 19.000 -0.076 0.000 0.814 114 A HN 0.359 nan 8.150 nan 0.000 0.464 115 M N -0.020 119.407 119.600 -0.289 0.000 2.325 115 M HA 0.115 4.595 4.480 -0.000 0.000 0.265 115 M C 1.556 177.694 176.300 -0.271 0.000 1.094 115 M CA 1.346 56.461 55.300 -0.309 0.000 1.161 115 M CB -0.112 32.307 32.600 -0.301 0.000 1.358 115 M HN 0.466 nan 8.290 nan 0.000 0.446 116 I N -1.129 119.221 120.570 -0.367 0.000 3.686 116 I HA 0.178 4.348 4.170 -0.000 0.000 0.308 116 I C -0.219 175.830 176.117 -0.113 0.000 1.254 116 I CA -0.114 61.014 61.300 -0.286 0.000 1.175 116 I CB -0.663 37.073 38.000 -0.440 0.000 1.009 116 I HN 0.117 nan 8.210 nan 0.000 0.459 117 E N 1.390 121.535 120.200 -0.091 0.000 2.392 117 E HA 0.108 4.458 4.350 -0.000 0.000 0.264 117 E C 0.745 177.324 176.600 -0.036 0.000 1.024 117 E CA 0.418 56.794 56.400 -0.041 0.000 0.903 117 E CB 0.690 30.360 29.700 -0.051 0.000 0.963 117 E HN 0.488 nan 8.360 nan 0.000 0.432 118 S N 0.180 115.872 115.700 -0.013 0.000 3.011 118 S HA -0.243 4.227 4.470 -0.000 0.000 0.278 118 S C 0.083 174.685 174.600 0.004 0.000 1.300 118 S CA 0.583 58.779 58.200 -0.006 0.000 1.248 118 S CB -1.088 62.103 63.200 -0.015 0.000 1.517 118 S HN 0.490 nan 8.310 nan 0.000 0.685 119 L N 3.363 124.587 121.223 0.002 0.000 2.319 119 L HA 0.427 4.767 4.340 -0.000 0.000 0.280 119 L C -0.152 176.758 176.870 0.066 0.000 1.099 119 L CA 0.445 55.294 54.840 0.015 0.000 0.828 119 L CB 0.552 42.589 42.059 -0.036 0.000 1.150 119 L HN 0.040 nan 8.230 nan 0.000 0.442 120 D N 3.765 124.219 120.400 0.089 0.000 2.252 120 D HA 0.390 5.030 4.640 -0.000 0.000 0.245 120 D C -1.141 175.241 176.300 0.136 0.000 1.009 120 D CA -0.180 53.876 54.000 0.093 0.000 0.870 120 D CB 2.722 43.557 40.800 0.059 0.000 1.251 120 D HN 0.343 nan 8.370 nan 0.000 0.460 121 V N 3.104 123.066 119.914 0.080 0.000 2.525 121 V HA 0.384 4.504 4.120 -0.000 0.000 0.299 121 V C -2.541 173.515 176.094 -0.063 0.000 1.034 121 V CA -1.961 60.333 62.300 -0.009 0.000 0.863 121 V CB 2.257 34.075 31.823 -0.007 0.000 0.999 121 V HN 0.373 nan 8.190 nan 0.000 0.423 122 P HA 0.228 nan 4.420 nan 0.000 0.276 122 P C 0.312 177.556 177.300 -0.092 0.000 1.261 122 P CA -0.145 62.908 63.100 -0.078 0.000 0.800 122 P CB 0.910 32.565 31.700 -0.075 0.000 1.066 123 N N 0.412 119.074 118.700 -0.062 0.000 2.289 123 N HA -0.162 4.578 4.740 -0.000 0.000 0.184 123 N C 1.786 177.256 175.510 -0.067 0.000 1.016 123 N CA 1.590 54.606 53.050 -0.056 0.000 0.872 123 N CB -0.721 37.745 38.487 -0.035 0.000 0.973 123 N HN 0.416 nan 8.380 nan 0.000 0.433 124 A N 0.337 123.111 122.820 -0.076 0.000 1.940 124 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 124 A C 2.144 179.667 177.584 -0.102 0.000 1.176 124 A CA 1.236 53.227 52.037 -0.077 0.000 0.631 124 A CB -0.668 18.287 19.000 -0.075 0.000 0.814 124 A HN 0.420 nan 8.150 nan 0.000 0.446 125 I N -0.077 120.400 120.570 -0.156 0.000 2.500 125 I HA -0.149 4.021 4.170 -0.000 0.000 0.252 125 I C 2.587 178.622 176.117 -0.138 0.000 1.142 125 I CA 1.544 62.725 61.300 -0.199 0.000 1.451 125 I CB -0.456 37.310 38.000 -0.389 0.000 1.093 125 I HN 0.497 nan 8.210 nan 0.000 0.430 126 T N -1.790 112.697 114.554 -0.111 0.000 3.113 126 T HA -0.055 4.295 4.350 -0.000 0.000 0.263 126 T C 1.647 176.316 174.700 -0.051 0.000 1.143 126 T CA 0.642 62.696 62.100 -0.076 0.000 1.090 126 T CB -0.238 68.592 68.868 -0.064 0.000 0.922 126 T HN 0.292 nan 8.240 nan 0.000 0.521 127 K N 1.370 121.740 120.400 -0.049 0.000 2.148 127 K HA 0.005 4.325 4.320 -0.000 0.000 0.204 127 K C 1.561 178.150 176.600 -0.018 0.000 1.050 127 K CA 1.298 57.567 56.287 -0.030 0.000 0.942 127 K CB -0.246 32.236 32.500 -0.029 0.000 0.724 127 K HN 0.664 nan 8.250 nan 0.000 0.446 128 T N -0.660 113.883 114.554 -0.019 0.000 2.865 128 T HA 0.100 4.450 4.350 -0.000 0.000 0.302 128 T C 0.798 175.509 174.700 0.019 0.000 1.078 128 T CA -0.744 61.360 62.100 0.006 0.000 0.942 128 T CB 0.644 69.518 68.868 0.010 0.000 1.387 128 T HN 0.173 nan 8.240 nan 0.000 0.557 129 T N -0.392 114.198 114.554 0.059 0.000 2.766 129 T HA 0.168 4.518 4.350 -0.000 0.000 0.295 129 T C 1.193 175.938 174.700 0.076 0.000 1.024 129 T CA -0.715 61.437 62.100 0.087 0.000 1.018 129 T CB 0.054 69.013 68.868 0.152 0.000 1.002 129 T HN 0.521 nan 8.240 nan 0.000 0.532 130 N N -0.191 118.556 118.700 0.080 0.000 2.364 130 N HA -0.079 4.661 4.740 -0.000 0.000 0.183 130 N C 1.291 176.800 175.510 -0.002 0.000 1.022 130 N CA 0.735 53.798 53.050 0.021 0.000 0.883 130 N CB -0.535 37.991 38.487 0.066 0.000 0.965 130 N HN 0.715 nan 8.380 nan 0.000 0.438 131 F N 2.023 121.999 119.950 0.043 0.000 2.171 131 F HA -0.050 4.477 4.527 -0.000 0.000 0.300 131 F C 2.213 178.060 175.800 0.077 0.000 1.090 131 F CA 1.128 59.247 58.000 0.199 0.000 1.293 131 F CB -0.378 38.824 39.000 0.336 0.000 1.013 131 F HN -0.006 nan 8.300 nan 0.000 0.486 132 A N 0.622 123.345 122.820 -0.162 0.000 1.930 132 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 132 A C 2.200 179.672 177.584 -0.186 0.000 1.175 132 A CA 1.909 53.796 52.037 -0.250 0.000 0.627 132 A CB -1.153 17.797 19.000 -0.083 0.000 0.815 132 A HN 0.498 nan 8.150 nan 0.000 0.443 133 I N -0.166 120.315 120.570 -0.148 0.000 2.286 133 I HA -0.168 4.002 4.170 -0.000 0.000 0.245 133 I C 2.080 178.109 176.117 -0.146 0.000 1.104 133 I CA 0.643 61.877 61.300 -0.110 0.000 1.397 133 I CB -0.220 37.706 38.000 -0.123 0.000 1.072 133 I HN 0.195 nan 8.210 nan 0.000 0.417 134 I N 0.719 121.093 120.570 -0.328 0.000 2.226 134 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 134 I C 2.199 178.039 176.117 -0.462 0.000 1.100 134 I CA 1.752 62.738 61.300 -0.523 0.000 1.374 134 I CB -1.195 36.252 38.000 -0.923 0.000 1.057 134 I HN 0.286 nan 8.210 nan 0.000 0.413 135 D N -0.273 119.899 120.400 -0.380 0.000 2.219 135 D HA -0.244 4.396 4.640 -0.000 0.000 0.205 135 D C 2.133 178.411 176.300 -0.037 0.000 0.970 135 D CA 0.940 54.841 54.000 -0.164 0.000 0.851 135 D CB -0.018 40.574 40.800 -0.347 0.000 0.943 135 D HN 0.374 nan 8.370 nan 0.000 0.488 136 Y N 0.054 120.260 120.300 -0.158 0.000 2.176 136 Y HA -0.013 4.537 4.550 -0.000 0.000 0.291 136 Y C 1.839 177.697 175.900 -0.070 0.000 1.122 136 Y CA 0.968 59.009 58.100 -0.097 0.000 1.128 136 Y CB -0.523 37.877 38.460 -0.101 0.000 1.005 136 Y HN -0.084 nan 8.280 nan 0.000 0.509 137 L N 0.492 121.640 121.223 -0.124 0.000 2.042 137 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 137 L C 0.439 177.222 176.870 -0.145 0.000 1.076 137 L CA 1.473 56.213 54.840 -0.167 0.000 0.749 137 L CB -0.676 41.368 42.059 -0.025 0.000 0.893 137 L HN 0.179 nan 8.230 nan 0.000 0.432 138 I N 0.055 120.598 120.570 -0.045 0.000 2.282 138 I HA 0.228 4.398 4.170 -0.000 0.000 0.290 138 I C -0.719 175.437 176.117 0.065 0.000 1.090 138 I CA 0.125 61.474 61.300 0.081 0.000 1.231 138 I CB 0.497 38.667 38.000 0.283 0.000 1.434 138 I HN 0.007 nan 8.210 nan 0.000 0.487 139 D N 7.719 128.105 120.400 -0.024 0.000 2.591 139 D HA 0.282 4.922 4.640 -0.000 0.000 0.222 139 D C -2.204 174.057 176.300 -0.065 0.000 1.360 139 D CA -1.343 52.631 54.000 -0.044 0.000 0.967 139 D CB 2.387 43.127 40.800 -0.100 0.000 1.456 139 D HN 0.068 nan 8.370 nan 0.000 0.588 140 P HA -0.040 nan 4.420 nan 0.000 0.234 140 P C 0.397 177.661 177.300 -0.061 0.000 1.167 140 P CA 0.473 63.526 63.100 -0.080 0.000 0.763 140 P CB 0.364 31.981 31.700 -0.138 0.000 0.835 141 N N 0.181 118.847 118.700 -0.055 0.000 2.416 141 N HA -0.002 4.738 4.740 -0.000 0.000 0.177 141 N C 1.497 176.976 175.510 -0.051 0.000 1.036 141 N CA 0.779 53.804 53.050 -0.042 0.000 0.901 141 N CB 0.240 38.708 38.487 -0.032 0.000 0.976 141 N HN 0.350 nan 8.380 nan 0.000 0.444 142 K N 0.254 120.605 120.400 -0.081 0.000 2.286 142 K HA 0.130 4.450 4.320 -0.000 0.000 0.203 142 K C 0.182 176.725 176.600 -0.096 0.000 1.078 142 K CA -0.268 55.959 56.287 -0.099 0.000 0.957 142 K CB 0.232 32.628 32.500 -0.173 0.000 1.018 142 K HN 0.014 nan 8.250 nan 0.000 0.484 143 N N 2.369 121.004 118.700 -0.108 0.000 2.329 143 N HA -0.056 4.684 4.740 -0.000 0.000 0.237 143 N C 0.499 175.965 175.510 -0.073 0.000 1.258 143 N CA 0.320 53.307 53.050 -0.104 0.000 0.866 143 N CB 0.267 38.692 38.487 -0.102 0.000 1.102 143 N HN 0.162 nan 8.380 nan 0.000 0.440 144 N N 0.442 119.092 118.700 -0.083 0.000 2.331 144 N HA -0.027 4.713 4.740 -0.000 0.000 0.180 144 N C 0.078 175.557 175.510 -0.051 0.000 1.019 144 N CA 0.746 53.758 53.050 -0.063 0.000 0.881 144 N CB 0.346 38.786 38.487 -0.079 0.000 0.972 144 N HN 0.373 nan 8.380 nan 0.000 0.435 145 L N 0.494 121.670 121.223 -0.079 0.000 2.341 145 L HA 0.389 4.729 4.340 -0.000 0.000 0.267 145 L C -0.163 176.742 176.870 0.059 0.000 1.009 145 L CA -0.947 53.874 54.840 -0.031 0.000 0.819 145 L CB 1.987 43.874 42.059 -0.288 0.000 1.323 145 L HN -0.095 nan 8.230 nan 0.000 0.425 146 M N 2.050 121.745 119.600 0.159 0.000 2.238 146 M HA 0.292 4.772 4.480 -0.000 0.000 0.347 146 M C -0.307 175.970 176.300 -0.039 0.000 1.173 146 M CA 0.313 55.608 55.300 -0.009 0.000 1.147 146 M CB 0.702 33.252 32.600 -0.084 0.000 1.547 146 M HN 0.588 nan 8.290 nan 0.000 0.455 147 S N 3.623 119.161 115.700 -0.271 0.000 2.572 147 S HA 0.464 4.934 4.470 -0.000 0.000 0.274 147 S C -1.191 173.185 174.600 -0.374 0.000 1.150 147 S CA -0.823 57.259 58.200 -0.197 0.000 0.944 147 S CB 0.426 63.638 63.200 0.020 0.000 1.071 147 S HN 0.618 nan 8.310 nan 0.000 0.479 148 Y N 2.075 122.305 120.300 -0.118 0.000 2.867 148 Y HA 0.580 5.130 4.550 -0.000 0.000 0.351 148 Y C 1.325 177.279 175.900 0.089 0.000 1.046 148 Y CA 0.274 58.322 58.100 -0.087 0.000 1.520 148 Y CB 0.251 38.553 38.460 -0.263 0.000 1.337 148 Y HN 1.376 nan 8.280 nan 0.000 0.525 149 G N 0.376 109.278 108.800 0.169 0.000 2.777 149 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.686 149 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.686 149 G C -0.860 174.133 174.900 0.155 0.000 1.177 149 G CA -0.900 44.277 45.100 0.129 0.000 0.775 149 G HN 0.414 nan 8.290 nan 0.000 0.613 150 Y N -0.041 120.380 120.300 0.202 0.000 2.403 150 Y HA 0.849 5.399 4.550 -0.000 0.000 0.323 150 Y C -0.316 175.804 175.900 0.366 0.000 1.226 150 Y CA -2.321 55.933 58.100 0.256 0.000 1.235 150 Y CB 1.012 39.763 38.460 0.484 0.000 1.248 150 Y HN 0.431 nan 8.280 nan 0.000 0.489 151 F N 3.960 124.201 119.950 0.484 0.000 2.402 151 F HA 0.453 4.980 4.527 -0.000 0.000 0.355 151 F C -0.676 175.489 175.800 0.607 0.000 1.123 151 F CA -2.137 56.067 58.000 0.340 0.000 1.021 151 F CB 0.927 40.031 39.000 0.174 0.000 1.160 151 F HN 0.669 nan 8.300 nan 0.000 0.451 152 F N 3.371 123.661 119.950 0.568 0.000 2.569 152 F HA 0.472 4.999 4.527 -0.000 0.000 0.312 152 F C -0.536 175.434 175.800 0.282 0.000 1.109 152 F CA -1.050 57.209 58.000 0.433 0.000 0.919 152 F CB 1.427 40.591 39.000 0.272 0.000 1.211 152 F HN 0.358 nan 8.300 nan 0.000 0.446 153 N N 3.815 122.816 118.700 0.501 0.000 2.399 153 N HA 0.040 4.780 4.740 -0.000 0.000 0.259 153 N C 0.505 176.049 175.510 0.056 0.000 1.160 153 N CA 0.321 53.281 53.050 -0.149 0.000 0.946 153 N CB 1.580 39.784 38.487 -0.472 0.000 1.156 153 N HN 0.824 nan 8.380 nan 0.000 0.489 154 S N 2.153 117.914 115.700 0.102 0.000 2.370 154 S HA -0.198 4.272 4.470 -0.000 0.000 0.226 154 S C 2.034 176.685 174.600 0.085 0.000 1.033 154 S CA 1.737 60.144 58.200 0.345 0.000 1.011 154 S CB -0.207 63.218 63.200 0.375 0.000 0.852 154 S HN 0.848 nan 8.310 nan 0.000 0.457 155 S N 2.821 118.391 115.700 -0.218 0.000 2.370 155 S HA -0.148 4.322 4.470 -0.000 0.000 0.226 155 S C 1.975 176.428 174.600 -0.246 0.000 1.033 155 S CA 1.448 59.522 58.200 -0.209 0.000 1.011 155 S CB -1.001 62.007 63.200 -0.319 0.000 0.852 155 S HN 0.739 nan 8.310 nan 0.000 0.457 156 I N -2.802 117.523 120.570 -0.409 0.000 2.439 156 I HA 0.201 4.371 4.170 -0.000 0.000 0.251 156 I C 1.254 176.974 176.117 -0.661 0.000 1.139 156 I CA 1.032 61.988 61.300 -0.572 0.000 1.438 156 I CB -0.504 37.024 38.000 -0.786 0.000 1.085 156 I HN 0.125 nan 8.210 nan 0.000 0.427 157 F N 1.338 121.092 119.950 -0.325 0.000 2.647 157 F HA 0.539 5.066 4.527 -0.000 0.000 0.300 157 F C 2.237 177.982 175.800 -0.092 0.000 1.106 157 F CA 0.166 57.966 58.000 -0.334 0.000 1.313 157 F CB -0.026 38.472 39.000 -0.835 0.000 1.007 157 F HN 0.012 nan 8.300 nan 0.000 0.536 158 A N 0.394 123.248 122.820 0.057 0.000 1.929 158 A HA 0.199 4.519 4.320 -0.000 0.000 0.216 158 A C 1.946 179.560 177.584 0.050 0.000 1.176 158 A CA 0.880 52.963 52.037 0.076 0.000 0.628 158 A CB -1.090 17.932 19.000 0.037 0.000 0.816 158 A HN 0.324 nan 8.150 nan 0.000 0.444 159 G N -0.157 108.647 108.800 0.005 0.000 2.630 159 G HA2 0.313 4.273 3.960 -0.000 0.000 0.236 159 G HA3 0.313 4.273 3.960 -0.000 0.000 0.236 159 G C 0.101 175.012 174.900 0.017 0.000 1.248 159 G CA -0.439 44.661 45.100 -0.001 0.000 0.844 159 G HN 0.288 nan 8.290 nan 0.000 0.588 160 K N 0.595 121.002 120.400 0.011 0.000 2.350 160 K HA 0.336 4.656 4.320 -0.000 0.000 0.279 160 K C 0.722 177.323 176.600 0.001 0.000 1.027 160 K CA -0.144 56.151 56.287 0.013 0.000 0.969 160 K CB 0.751 33.256 32.500 0.008 0.000 0.954 160 K HN 0.545 nan 8.250 nan 0.000 0.474 161 A N 3.105 125.925 122.820 0.000 0.000 2.483 161 A HA 0.092 4.412 4.320 -0.000 0.000 0.238 161 A C 0.264 177.838 177.584 -0.017 0.000 1.070 161 A CA 0.076 52.105 52.037 -0.014 0.000 0.770 161 A CB -0.301 18.685 19.000 -0.023 0.000 1.008 161 A HN 0.795 nan 8.150 nan 0.000 0.497 162 T N 0.575 115.116 114.554 -0.022 0.000 2.940 162 T HA 0.369 4.719 4.350 -0.000 0.000 0.309 162 T C 0.388 175.078 174.700 -0.017 0.000 1.056 162 T CA 0.069 62.158 62.100 -0.018 0.000 1.137 162 T CB -0.318 68.540 68.868 -0.018 0.000 0.976 162 T HN 0.895 nan 8.240 nan 0.000 0.547 163 I N 0.037 120.600 120.570 -0.011 0.000 2.533 163 I HA 0.333 4.503 4.170 -0.000 0.000 0.284 163 I C 0.202 176.314 176.117 -0.009 0.000 1.109 163 I CA -0.747 60.546 61.300 -0.010 0.000 1.412 163 I CB 0.069 38.065 38.000 -0.007 0.000 1.396 163 I HN 0.388 nan 8.210 nan 0.000 0.543 164 N N 4.806 123.499 118.700 -0.011 0.000 2.508 164 N HA 0.192 4.932 4.740 -0.000 0.000 0.264 164 N C -0.508 175.001 175.510 -0.002 0.000 1.216 164 N CA -0.378 52.667 53.050 -0.009 0.000 0.943 164 N CB 0.700 39.178 38.487 -0.014 0.000 1.113 164 N HN 0.662 nan 8.380 nan 0.000 0.447 165 R N 1.327 121.828 120.500 0.002 0.000 2.347 165 R HA 0.274 4.614 4.340 -0.000 0.000 0.304 165 R C 0.010 176.315 176.300 0.008 0.000 1.072 165 R CA -0.442 55.663 56.100 0.007 0.000 0.980 165 R CB 0.388 30.695 30.300 0.012 0.000 0.986 165 R HN 0.579 nan 8.270 nan 0.000 0.448 166 K N 2.045 122.450 120.400 0.009 0.000 3.495 166 K HA -0.321 3.999 4.320 -0.000 0.000 0.315 166 K C 0.258 176.861 176.600 0.005 0.000 1.301 166 K CA 1.065 57.358 56.287 0.010 0.000 0.985 166 K CB -1.515 30.993 32.500 0.014 0.000 1.244 166 K HN 1.076 nan 8.250 nan 0.000 0.433 167 A N 0.075 122.895 122.820 -0.000 0.000 2.783 167 A HA -0.295 4.025 4.320 -0.000 0.000 0.292 167 A C 0.293 177.872 177.584 -0.007 0.000 1.495 167 A CA 2.006 54.040 52.037 -0.006 0.000 0.787 167 A CB -1.393 17.603 19.000 -0.007 0.000 1.017 167 A HN 0.532 nan 8.150 nan 0.000 0.516 168 E N -0.549 119.649 120.200 -0.004 0.000 2.602 168 E HA 0.448 4.798 4.350 -0.000 0.000 0.255 168 E C 0.230 176.826 176.600 -0.006 0.000 1.268 168 E CA -0.298 56.101 56.400 -0.002 0.000 1.007 168 E CB 0.451 30.154 29.700 0.005 0.000 1.208 168 E HN 0.337 nan 8.360 nan 0.000 0.584 169 T N 1.397 115.950 114.554 -0.002 0.000 2.723 169 T HA 0.225 4.575 4.350 -0.000 0.000 0.297 169 T C -0.468 174.238 174.700 0.009 0.000 0.925 169 T CA -0.248 61.850 62.100 -0.002 0.000 1.030 169 T CB 0.458 69.327 68.868 0.002 0.000 0.905 169 T HN 0.223 nan 8.240 nan 0.000 0.502 170 S N 2.240 117.946 115.700 0.010 0.000 2.638 170 S HA 0.618 5.088 4.470 -0.000 0.000 0.298 170 S C 0.463 175.089 174.600 0.044 0.000 1.111 170 S CA -1.065 57.150 58.200 0.025 0.000 1.027 170 S CB 1.364 64.574 63.200 0.017 0.000 1.064 170 S HN 0.812 nan 8.310 nan 0.000 0.525 171 S N 0.832 116.572 115.700 0.067 0.000 2.617 171 S HA 0.553 5.023 4.470 -0.000 0.000 0.269 171 S C 1.227 175.896 174.600 0.115 0.000 1.292 171 S CA -0.343 57.914 58.200 0.094 0.000 1.010 171 S CB 0.879 64.149 63.200 0.116 0.000 0.944 171 S HN 0.840 nan 8.310 nan 0.000 0.536 172 A N 0.541 123.438 122.820 0.127 0.000 1.972 172 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 172 A C 1.999 179.698 177.584 0.192 0.000 1.169 172 A CA 2.062 54.175 52.037 0.127 0.000 0.635 172 A CB -1.454 17.592 19.000 0.077 0.000 0.810 172 A HN 1.114 nan 8.150 nan 0.000 0.446 173 H N 0.148 119.317 119.070 0.164 0.000 2.299 173 H HA -0.095 4.461 4.556 -0.000 0.000 0.302 173 H C 1.477 176.952 175.328 0.244 0.000 1.078 173 H CA 2.061 58.281 56.048 0.285 0.000 1.323 173 H CB -0.207 29.675 29.762 0.199 0.000 1.381 173 H HN 0.402 nan 8.280 nan 0.000 0.498 174 D N -0.092 120.336 120.400 0.047 0.000 2.117 174 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 174 D C 2.469 178.757 176.300 -0.019 0.000 0.987 174 D CA 1.855 55.836 54.000 -0.032 0.000 0.829 174 D CB -0.379 40.450 40.800 0.048 0.000 0.961 174 D HN 0.460 nan 8.370 nan 0.000 0.460 175 V N -0.961 118.960 119.914 0.012 0.000 2.379 175 V HA -0.065 4.055 4.120 -0.000 0.000 0.245 175 V C 2.267 178.321 176.094 -0.067 0.000 1.044 175 V CA 1.514 63.801 62.300 -0.020 0.000 1.036 175 V CB -1.105 30.705 31.823 -0.021 0.000 0.664 175 V HN 0.137 nan 8.190 nan 0.000 0.453 176 A N 0.320 123.120 122.820 -0.033 0.000 1.883 176 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 176 A C 2.384 179.951 177.584 -0.028 0.000 1.186 176 A CA 2.254 54.190 52.037 -0.169 0.000 0.624 176 A CB -0.704 18.425 19.000 0.214 0.000 0.822 176 A HN 0.541 nan 8.150 nan 0.000 0.444 177 K N -0.937 119.592 120.400 0.215 0.000 2.063 177 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 177 K C 2.381 179.068 176.600 0.145 0.000 1.048 177 K CA 1.601 58.024 56.287 0.228 0.000 0.928 177 K CB -0.199 32.272 32.500 -0.047 0.000 0.713 177 K HN 0.449 nan 8.250 nan 0.000 0.442 178 R N 0.621 121.144 120.500 0.038 0.000 2.075 178 R HA -0.050 4.290 4.340 -0.000 0.000 0.232 178 R C 2.306 178.609 176.300 0.006 0.000 1.126 178 R CA 1.017 57.129 56.100 0.020 0.000 0.963 178 R CB -0.098 30.198 30.300 -0.008 0.000 0.858 178 R HN 0.127 nan 8.270 nan 0.000 0.435 179 I N -0.157 120.373 120.570 -0.067 0.000 2.193 179 I HA -0.238 3.932 4.170 -0.000 0.000 0.240 179 I C 1.580 177.697 176.117 -0.000 0.000 1.084 179 I CA 1.017 62.253 61.300 -0.107 0.000 1.365 179 I CB -0.215 37.637 38.000 -0.246 0.000 1.064 179 I HN 0.075 nan 8.210 nan 0.000 0.410 180 F N 0.814 120.859 119.950 0.158 0.000 2.307 180 F HA -0.173 4.354 4.527 0.000 0.000 0.301 180 F C 2.667 178.496 175.800 0.048 0.000 1.076 180 F CA 0.883 58.980 58.000 0.163 0.000 1.383 180 F CB -1.207 37.984 39.000 0.319 0.000 1.055 180 F HN -0.005 nan 8.300 nan 0.000 0.526 181 S N -0.596 115.239 115.700 0.225 0.000 2.377 181 S HA -0.128 4.342 4.470 -0.000 0.000 0.223 181 S C 2.008 176.620 174.600 0.020 0.000 1.030 181 S CA 0.953 59.241 58.200 0.146 0.000 0.970 181 S CB -0.072 63.217 63.200 0.149 0.000 0.830 181 S HN 0.168 nan 8.310 nan 0.000 0.473 182 K N 1.671 122.072 120.400 0.001 0.000 2.076 182 K HA 0.012 4.332 4.320 -0.000 0.000 0.204 182 K C 1.944 178.480 176.600 -0.107 0.000 1.051 182 K CA 1.169 57.430 56.287 -0.043 0.000 0.949 182 K CB -0.442 32.039 32.500 -0.032 0.000 0.726 182 K HN 0.308 nan 8.250 nan 0.000 0.443 183 V N -1.127 118.710 119.914 -0.128 0.000 2.970 183 V HA -0.047 4.073 4.120 -0.000 0.000 0.260 183 V C 0.069 175.986 176.094 -0.294 0.000 1.100 183 V CA 0.826 62.982 62.300 -0.241 0.000 1.122 183 V CB -0.905 30.686 31.823 -0.387 0.000 0.721 183 V HN 0.495 nan 8.190 nan 0.000 0.483 184 Q N -0.824 118.730 119.800 -0.411 0.000 2.463 184 Q HA -0.211 4.129 4.340 -0.000 0.000 0.299 184 Q C -0.602 174.848 176.000 -0.917 0.000 1.353 184 Q CA 0.904 56.092 55.803 -1.025 0.000 0.828 184 Q CB -1.785 26.559 28.738 -0.656 0.000 1.157 184 Q HN 0.763 nan 8.270 nan 0.000 0.436 185 F N -0.420 119.154 119.950 -0.627 0.000 2.626 185 F HA 0.538 5.065 4.527 0.000 0.000 0.311 185 F C -0.795 174.922 175.800 -0.140 0.000 1.088 185 F CA -0.698 57.148 58.000 -0.256 0.000 0.949 185 F CB 1.872 40.767 39.000 -0.176 0.000 1.322 185 F HN -0.128 nan 8.300 nan 0.000 0.461 186 Q N 3.738 123.304 119.800 -0.391 0.000 2.359 186 Q HA 0.424 4.764 4.340 -0.000 0.000 0.274 186 Q C -2.781 172.949 176.000 -0.450 0.000 1.074 186 Q CA -2.022 53.538 55.803 -0.406 0.000 0.810 186 Q CB 2.715 31.363 28.738 -0.151 0.000 1.342 186 Q HN 0.241 nan 8.270 nan 0.000 0.427 187 P HA 0.276 nan 4.420 nan 0.000 0.286 187 P C -0.874 176.166 177.300 -0.434 0.000 1.261 187 P CA -0.317 62.333 63.100 -0.750 0.000 0.821 187 P CB 0.923 31.727 31.700 -1.493 0.000 1.013 188 T N -1.596 112.750 114.554 -0.347 0.000 2.890 188 T HA 0.390 4.740 4.350 -0.000 0.000 0.295 188 T C -0.158 174.456 174.700 -0.144 0.000 0.993 188 T CA -0.598 61.403 62.100 -0.166 0.000 0.979 188 T CB -0.008 68.801 68.868 -0.097 0.000 0.967 188 T HN 0.164 nan 8.240 nan 0.000 0.441 189 T N 3.174 117.679 114.554 -0.082 0.000 2.869 189 T HA 0.551 4.901 4.350 -0.000 0.000 0.295 189 T C 0.178 174.831 174.700 -0.078 0.000 0.987 189 T CA -0.274 61.789 62.100 -0.062 0.000 1.109 189 T CB 1.162 70.040 68.868 0.016 0.000 0.932 189 T HN 0.809 nan 8.240 nan 0.000 0.518 190 T N 2.834 117.344 114.554 -0.073 0.000 2.916 190 T HA 0.597 4.947 4.350 -0.000 0.000 0.298 190 T C -0.845 173.809 174.700 -0.076 0.000 1.031 190 T CA -0.718 61.363 62.100 -0.032 0.000 0.993 190 T CB 0.514 69.412 68.868 0.049 0.000 1.045 190 T HN 0.462 nan 8.240 nan 0.000 0.454 191 I N 4.410 124.933 120.570 -0.079 0.000 2.331 191 I HA 0.497 4.667 4.170 -0.000 0.000 0.292 191 I C 0.126 176.222 176.117 -0.036 0.000 0.998 191 I CA -0.469 60.741 61.300 -0.149 0.000 1.267 191 I CB 1.282 39.190 38.000 -0.153 0.000 1.386 191 I HN 0.420 nan 8.210 nan 0.000 0.476 192 Q N 4.187 123.955 119.800 -0.052 0.000 2.353 192 Q HA 0.205 4.545 4.340 -0.000 0.000 0.275 192 Q C -1.181 174.879 176.000 0.099 0.000 1.029 192 Q CA -0.973 54.901 55.803 0.118 0.000 0.848 192 Q CB 2.741 31.663 28.738 0.307 0.000 1.390 192 Q HN 0.676 nan 8.270 nan 0.000 0.401 193 H N 0.956 120.048 119.070 0.037 0.000 2.897 193 H HA 0.366 4.922 4.556 -0.000 0.000 0.347 193 H C -0.226 175.160 175.328 0.095 0.000 1.068 193 H CA 0.809 56.863 56.048 0.010 0.000 1.426 193 H CB 0.789 30.556 29.762 0.009 0.000 1.410 193 H HN 0.689 nan 8.280 nan 0.000 0.597 194 A N 6.532 129.010 122.820 -0.571 0.000 2.587 194 A HA 0.029 4.349 4.320 -0.000 0.000 0.235 194 A C -1.085 176.287 177.584 -0.353 0.000 1.044 194 A CA -0.368 51.459 52.037 -0.350 0.000 0.754 194 A CB -0.250 18.556 19.000 -0.324 0.000 0.968 194 A HN 0.897 nan 8.150 nan 0.000 0.509 195 P HA -0.106 nan 4.420 nan 0.000 0.215 195 P C 0.667 177.932 177.300 -0.058 0.000 1.157 195 P CA 1.530 64.586 63.100 -0.074 0.000 0.868 195 P CB -0.485 31.173 31.700 -0.071 0.000 0.788 196 S N 0.108 115.774 115.700 -0.056 0.000 2.531 196 S HA 0.102 4.572 4.470 -0.000 0.000 0.279 196 S C 1.106 175.720 174.600 0.023 0.000 1.305 196 S CA -0.488 57.705 58.200 -0.013 0.000 1.058 196 S CB 0.875 64.073 63.200 -0.004 0.000 0.899 196 S HN 0.111 nan 8.310 nan 0.000 0.493 197 E N 1.745 121.985 120.200 0.068 0.000 2.204 197 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 197 E C 2.051 178.719 176.600 0.114 0.000 0.989 197 E CA 1.517 57.990 56.400 0.121 0.000 0.824 197 E CB -0.354 29.396 29.700 0.083 0.000 0.756 197 E HN 1.005 nan 8.360 nan 0.000 0.477 198 T N -0.446 114.154 114.554 0.077 0.000 2.777 198 T HA -0.162 4.188 4.350 -0.000 0.000 0.266 198 T C 1.082 175.845 174.700 0.105 0.000 1.040 198 T CA 0.811 62.956 62.100 0.074 0.000 1.141 198 T CB -0.210 68.688 68.868 0.050 0.000 0.868 198 T HN -0.114 nan 8.240 nan 0.000 0.444 199 D N 3.763 124.220 120.400 0.095 0.000 2.346 199 D HA 0.180 4.820 4.640 -0.000 0.000 0.260 199 D C -1.691 174.700 176.300 0.152 0.000 1.252 199 D CA -2.361 51.704 54.000 0.109 0.000 0.895 199 D CB 1.561 42.376 40.800 0.025 0.000 1.097 199 D HN 0.175 nan 8.370 nan 0.000 0.489 200 P HA 0.091 nan 4.420 nan 0.000 0.261 200 P C 0.093 177.492 177.300 0.164 0.000 1.268 200 P CA -0.094 63.157 63.100 0.253 0.000 0.833 200 P CB 0.380 32.205 31.700 0.208 0.000 1.231 201 R N 0.753 121.229 120.500 -0.040 0.000 2.734 201 R HA 0.175 4.515 4.340 -0.000 0.000 0.266 201 R C 0.366 176.576 176.300 -0.150 0.000 1.044 201 R CA -0.004 55.950 56.100 -0.243 0.000 1.128 201 R CB -0.085 29.932 30.300 -0.472 0.000 1.010 201 R HN -0.007 nan 8.270 nan 0.000 0.461 202 N N 2.120 120.672 118.700 -0.246 0.000 2.424 202 N HA 0.303 5.043 4.740 -0.000 0.000 0.271 202 N C -1.400 173.774 175.510 -0.560 0.000 0.985 202 N CA -0.319 52.578 53.050 -0.255 0.000 0.921 202 N CB 0.733 39.111 38.487 -0.183 0.000 1.149 202 N HN 0.367 nan 8.380 nan 0.000 0.492 203 L N 1.841 122.680 121.223 -0.639 0.000 2.323 203 L HA 0.602 4.942 4.340 -0.000 0.000 0.265 203 L C -0.539 175.697 176.870 -1.056 0.000 1.012 203 L CA -1.194 53.015 54.840 -1.052 0.000 0.820 203 L CB 2.057 43.455 42.059 -1.101 0.000 1.334 203 L HN 0.334 nan 8.230 nan 0.000 0.427 204 L N 1.552 122.262 121.223 -0.854 0.000 2.305 204 L HA 0.617 4.957 4.340 -0.000 0.000 0.284 204 L C -1.488 175.000 176.870 -0.637 0.000 1.013 204 L CA -0.021 54.435 54.840 -0.641 0.000 0.819 204 L CB 0.815 42.612 42.059 -0.436 0.000 1.227 204 L HN 0.316 nan 8.230 nan 0.000 0.417 205 F N 5.012 124.826 119.950 -0.226 0.000 2.546 205 F HA 0.564 5.091 4.527 -0.000 0.000 0.320 205 F C -0.166 175.462 175.800 -0.285 0.000 1.076 205 F CA -1.057 56.727 58.000 -0.358 0.000 0.928 205 F CB 1.377 39.850 39.000 -0.878 0.000 1.189 205 F HN 0.078 nan 8.300 nan 0.000 0.465 206 I N 2.142 122.712 120.570 0.000 0.000 2.353 206 I HA 0.262 4.432 4.170 -0.000 0.000 0.293 206 I C -0.379 175.649 176.117 -0.148 0.000 0.992 206 I CA -0.546 60.718 61.300 -0.059 0.000 1.268 206 I CB 0.933 38.979 38.000 0.076 0.000 1.387 206 I HN 0.539 nan 8.210 nan 0.000 0.478 207 N N 5.308 123.850 118.700 -0.264 0.000 2.419 207 N HA 0.392 5.132 4.740 -0.000 0.000 0.277 207 N C -0.752 174.630 175.510 -0.214 0.000 1.006 207 N CA -0.232 52.779 53.050 -0.065 0.000 0.923 207 N CB 1.333 39.873 38.487 0.088 0.000 1.140 207 N HN 0.339 nan 8.380 nan 0.000 0.488 208 F N 0.593 120.745 119.950 0.338 0.000 2.810 208 F HA 0.446 4.973 4.527 -0.000 0.000 0.353 208 F C 0.554 176.391 175.800 0.062 0.000 1.227 208 F CA -0.535 57.614 58.000 0.248 0.000 1.210 208 F CB 0.503 39.585 39.000 0.137 0.000 1.039 208 F HN 0.300 nan 8.300 nan 0.000 0.509 209 A N 0.300 123.377 122.820 0.428 0.000 2.354 209 A HA 0.872 5.192 4.320 -0.000 0.000 0.321 209 A C -0.097 177.746 177.584 0.432 0.000 1.125 209 A CA -0.457 51.783 52.037 0.339 0.000 0.799 209 A CB 1.071 20.275 19.000 0.340 0.000 1.293 209 A HN 0.182 nan 8.150 nan 0.000 0.452 210 S N -0.143 115.742 115.700 0.309 0.000 2.634 210 S HA 0.492 4.962 4.470 -0.000 0.000 0.296 210 S C 0.806 175.522 174.600 0.192 0.000 1.104 210 S CA -0.457 57.910 58.200 0.278 0.000 0.920 210 S CB 1.542 64.916 63.200 0.291 0.000 1.111 210 S HN 0.919 nan 8.310 nan 0.000 0.493 211 R N 0.635 121.222 120.500 0.145 0.000 2.200 211 R HA 0.003 4.343 4.340 -0.000 0.000 0.234 211 R C -0.457 175.920 176.300 0.128 0.000 1.127 211 R CA 0.986 57.153 56.100 0.111 0.000 0.989 211 R CB -0.617 29.728 30.300 0.075 0.000 0.869 211 R HN 0.458 nan 8.270 nan 0.000 0.459 212 N N -0.041 118.745 118.700 0.145 0.000 2.354 212 N HA 0.011 4.751 4.740 -0.000 0.000 0.287 212 N C -0.557 175.065 175.510 0.186 0.000 1.016 212 N CA -0.636 52.508 53.050 0.156 0.000 0.871 212 N CB 1.153 39.712 38.487 0.120 0.000 1.299 212 N HN 0.194 nan 8.380 nan 0.000 0.482 213 W N 3.072 124.402 121.300 0.050 0.000 2.381 213 W HA 0.032 4.692 4.660 -0.000 0.000 0.301 213 W C -0.704 175.838 176.519 0.038 0.000 1.205 213 W CA 0.986 58.358 57.345 0.045 0.000 1.285 213 W CB 0.296 29.773 29.460 0.028 0.000 1.133 213 W HN 0.362 nan 8.180 nan 0.000 0.521 214 N N 2.154 120.948 118.700 0.157 0.000 2.817 214 N HA 0.150 4.890 4.740 -0.000 0.000 0.234 214 N C -0.552 174.984 175.510 0.043 0.000 1.066 214 N CA -0.082 53.003 53.050 0.058 0.000 0.926 214 N CB 0.387 38.958 38.487 0.140 0.000 1.176 214 N HN 0.000 nan 8.380 nan 0.000 0.506 215 R N 1.335 121.833 120.500 -0.003 0.000 2.537 215 R HA 0.008 4.348 4.340 -0.000 0.000 0.281 215 R C 0.062 176.384 176.300 0.036 0.000 0.988 215 R CA 0.617 56.733 56.100 0.028 0.000 1.077 215 R CB 0.587 30.898 30.300 0.018 0.000 0.932 215 R HN 0.259 nan 8.270 nan 0.000 0.409 216 K N 2.186 122.619 120.400 0.056 0.000 2.203 216 K HA 0.323 4.643 4.320 -0.000 0.000 0.251 216 K C -0.244 176.393 176.600 0.062 0.000 0.944 216 K CA -0.838 55.483 56.287 0.055 0.000 0.829 216 K CB 1.956 34.492 32.500 0.060 0.000 1.125 216 K HN 0.315 nan 8.250 nan 0.000 0.430 217 R N 2.424 122.959 120.500 0.057 0.000 2.221 217 R HA 0.309 4.649 4.340 -0.000 0.000 0.327 217 R C -0.869 175.471 176.300 0.066 0.000 1.033 217 R CA -0.412 55.727 56.100 0.065 0.000 0.887 217 R CB 0.302 30.638 30.300 0.059 0.000 1.057 217 R HN 0.493 nan 8.270 nan 0.000 0.455 218 I N 2.116 122.729 120.570 0.072 0.000 2.428 218 I HA 0.212 4.382 4.170 -0.000 0.000 0.296 218 I C 0.481 176.635 176.117 0.061 0.000 0.985 218 I CA -0.252 61.088 61.300 0.065 0.000 1.260 218 I CB 2.071 40.109 38.000 0.064 0.000 1.389 218 I HN 0.435 nan 8.210 nan 0.000 0.484 219 T N 4.114 118.707 114.554 0.065 0.000 2.791 219 T HA 0.546 4.896 4.350 -0.000 0.000 0.288 219 T C -0.525 174.230 174.700 0.093 0.000 0.999 219 T CA -0.265 61.882 62.100 0.079 0.000 0.952 219 T CB 0.476 69.407 68.868 0.106 0.000 0.938 219 T HN 0.792 nan 8.240 nan 0.000 0.444 220 T N 3.554 118.154 114.554 0.077 0.000 2.864 220 T HA 0.660 5.010 4.350 -0.000 0.000 0.289 220 T C -1.263 173.496 174.700 0.097 0.000 1.082 220 T CA -0.869 61.268 62.100 0.061 0.000 1.009 220 T CB 1.598 70.466 68.868 -0.000 0.000 1.234 220 T HN 0.637 nan 8.240 nan 0.000 0.526 221 R N 1.517 122.045 120.500 0.047 0.000 2.599 221 R HA 0.721 5.061 4.340 -0.000 0.000 0.295 221 R C -1.800 174.450 176.300 -0.084 0.000 0.963 221 R CA -0.593 55.541 56.100 0.056 0.000 0.883 221 R CB 1.632 31.965 30.300 0.054 0.000 1.171 221 R HN 0.455 nan 8.270 nan 0.000 0.450 222 V N 3.822 123.662 119.914 -0.124 0.000 2.350 222 V HA 0.167 4.287 4.120 -0.000 0.000 0.285 222 V C -0.370 175.708 176.094 -0.026 0.000 1.014 222 V CA -0.686 61.430 62.300 -0.306 0.000 0.831 222 V CB 1.398 32.720 31.823 -0.835 0.000 1.000 222 V HN 0.796 nan 8.190 nan 0.000 0.433 223 D N 2.500 122.880 120.400 -0.033 0.000 2.283 223 D HA 0.250 4.890 4.640 -0.000 0.000 0.248 223 D C 1.033 177.398 176.300 0.108 0.000 1.072 223 D CA -0.423 53.609 54.000 0.054 0.000 0.929 223 D CB 1.440 42.249 40.800 0.014 0.000 1.182 223 D HN 0.428 nan 8.370 nan 0.000 0.433 224 I N 2.418 123.084 120.570 0.161 0.000 2.567 224 I HA -0.183 3.987 4.170 -0.000 0.000 0.257 224 I C 1.962 178.136 176.117 0.096 0.000 1.184 224 I CA 1.480 62.889 61.300 0.182 0.000 1.451 224 I CB -0.246 37.836 38.000 0.136 0.000 1.089 224 I HN 0.524 nan 8.210 nan 0.000 0.441 225 K N -0.142 120.293 120.400 0.058 0.000 2.360 225 K HA -0.171 4.149 4.320 -0.000 0.000 0.201 225 K C 1.610 178.234 176.600 0.040 0.000 1.046 225 K CA 1.399 57.709 56.287 0.039 0.000 0.945 225 K CB -0.466 32.049 32.500 0.025 0.000 0.750 225 K HN 0.440 nan 8.250 nan 0.000 0.464 226 Q N 0.868 120.694 119.800 0.043 0.000 2.415 226 Q HA 0.115 4.455 4.340 -0.000 0.000 0.206 226 Q C -0.569 175.480 176.000 0.082 0.000 0.946 226 Q CA 0.115 55.953 55.803 0.059 0.000 0.951 226 Q CB 0.263 29.028 28.738 0.044 0.000 1.026 226 Q HN 0.311 nan 8.270 nan 0.000 0.510 227 S N -0.053 115.686 115.700 0.066 0.000 3.711 227 S HA -0.115 4.355 4.470 -0.000 0.000 0.374 227 S C 0.100 174.743 174.600 0.072 0.000 0.969 227 S CA 0.089 58.326 58.200 0.062 0.000 1.198 227 S CB -1.703 61.523 63.200 0.043 0.000 0.903 227 S HN 0.302 nan 8.310 nan 0.000 0.493 228 V N 1.188 121.140 119.914 0.063 0.000 2.673 228 V HA 0.214 4.334 4.120 -0.000 0.000 0.303 228 V C 1.037 177.153 176.094 0.037 0.000 1.046 228 V CA 0.212 62.520 62.300 0.013 0.000 1.126 228 V CB 0.940 32.615 31.823 -0.246 0.000 0.934 228 V HN 0.552 nan 8.190 nan 0.000 0.487 229 T N 6.590 121.165 114.554 0.036 0.000 2.963 229 T HA 0.388 4.738 4.350 -0.000 0.000 0.343 229 T C -0.251 174.473 174.700 0.039 0.000 1.146 229 T CA -0.204 61.928 62.100 0.052 0.000 1.016 229 T CB 0.412 69.321 68.868 0.068 0.000 1.046 229 T HN 0.681 nan 8.240 nan 0.000 0.496 230 M N 5.457 125.088 119.600 0.052 0.000 2.084 230 M HA 0.317 4.797 4.480 -0.000 0.000 0.351 230 M C -0.900 175.434 176.300 0.056 0.000 1.240 230 M CA -0.158 55.174 55.300 0.054 0.000 1.083 230 M CB 0.247 32.926 32.600 0.132 0.000 1.593 230 M HN 0.594 nan 8.290 nan 0.000 0.463 231 D N 3.191 123.614 120.400 0.038 0.000 2.579 231 D HA 0.461 5.101 4.640 -0.000 0.000 0.257 231 D C -1.423 174.891 176.300 0.024 0.000 1.176 231 D CA -0.462 53.557 54.000 0.033 0.000 0.914 231 D CB 1.664 42.480 40.800 0.027 0.000 1.431 231 D HN 0.520 nan 8.370 nan 0.000 0.454 232 T N -2.512 112.054 114.554 0.020 0.000 2.807 232 T HA 0.612 4.962 4.350 -0.000 0.000 0.279 232 T C -0.286 174.415 174.700 0.001 0.000 0.993 232 T CA -0.774 61.337 62.100 0.019 0.000 0.970 232 T CB 2.318 71.205 68.868 0.032 0.000 0.950 232 T HN 0.531 nan 8.240 nan 0.000 0.441 233 E N 1.594 121.795 120.200 0.002 0.000 2.281 233 E HA 0.615 4.965 4.350 -0.000 0.000 0.262 233 E C -0.894 175.709 176.600 0.005 0.000 0.933 233 E CA -0.994 55.402 56.400 -0.006 0.000 0.809 233 E CB 1.724 31.425 29.700 0.001 0.000 1.242 233 E HN 0.852 nan 8.360 nan 0.000 0.418 234 T N 0.754 115.309 114.554 0.000 0.000 2.815 234 T HA 0.388 4.738 4.350 -0.000 0.000 0.289 234 T C 1.075 175.784 174.700 0.015 0.000 1.000 234 T CA -0.642 61.463 62.100 0.008 0.000 0.958 234 T CB 0.573 69.442 68.868 0.002 0.000 0.944 234 T HN 0.449 nan 8.240 nan 0.000 0.442 235 I N 2.078 122.665 120.570 0.028 0.000 2.133 235 I HA -0.012 4.158 4.170 -0.000 0.000 0.238 235 I C 0.644 176.777 176.117 0.026 0.000 1.074 235 I CA 0.742 62.065 61.300 0.038 0.000 1.342 235 I CB 0.022 38.050 38.000 0.047 0.000 1.053 235 I HN 0.434 nan 8.210 nan 0.000 0.404 236 V N 1.244 121.171 119.914 0.022 0.000 2.472 236 V HA 0.179 4.299 4.120 -0.000 0.000 0.290 236 V C -0.817 175.287 176.094 0.016 0.000 1.037 236 V CA -0.702 61.609 62.300 0.018 0.000 0.908 236 V CB 1.370 33.203 31.823 0.018 0.000 0.985 236 V HN 0.094 nan 8.190 nan 0.000 0.454 237 D N 4.693 125.102 120.400 0.016 0.000 2.422 237 D HA 0.346 4.986 4.640 -0.000 0.000 0.227 237 D C 0.189 176.503 176.300 0.024 0.000 1.190 237 D CA 0.125 54.135 54.000 0.018 0.000 0.905 237 D CB 0.286 41.096 40.800 0.018 0.000 1.034 237 D HN 0.414 nan 8.370 nan 0.000 0.507 238 R N 1.223 121.738 120.500 0.026 0.000 2.740 238 R HA 0.443 4.783 4.340 -0.000 0.000 0.282 238 R C -0.157 176.169 176.300 0.043 0.000 0.969 238 R CA -0.905 55.215 56.100 0.033 0.000 0.918 238 R CB 1.535 31.853 30.300 0.029 0.000 1.175 238 R HN 0.169 nan 8.270 nan 0.000 0.464 239 S N 1.124 116.862 115.700 0.062 0.000 2.558 239 S HA 0.005 4.475 4.470 -0.000 0.000 0.293 239 S C 0.992 175.643 174.600 0.086 0.000 1.292 239 S CA 0.001 58.260 58.200 0.098 0.000 1.063 239 S CB 0.987 64.257 63.200 0.118 0.000 0.831 239 S HN 0.762 nan 8.310 nan 0.000 0.499 240 A N 2.935 125.807 122.820 0.087 0.000 2.308 240 A HA 0.272 4.592 4.320 -0.000 0.000 0.217 240 A C -0.235 177.219 177.584 -0.217 0.000 1.216 240 A CA -0.051 51.935 52.037 -0.086 0.000 0.864 240 A CB -0.017 18.861 19.000 -0.204 0.000 0.902 240 A HN 0.781 nan 8.150 nan 0.000 0.499 241 Y N 0.951 121.249 120.300 -0.004 0.000 2.417 241 Y HA 0.197 4.747 4.550 -0.000 0.000 0.336 241 Y C 1.295 177.201 175.900 0.009 0.000 0.961 241 Y CA -0.621 57.467 58.100 -0.020 0.000 1.215 241 Y CB 0.682 39.115 38.460 -0.045 0.000 1.120 241 Y HN 0.460 nan 8.280 nan 0.000 0.499 242 N N 2.209 120.972 118.700 0.105 0.000 2.223 242 N HA -0.198 4.542 4.740 -0.000 0.000 0.185 242 N C -0.206 175.432 175.510 0.215 0.000 1.016 242 N CA 1.170 54.294 53.050 0.123 0.000 0.863 242 N CB 0.046 38.583 38.487 0.083 0.000 0.983 242 N HN 0.369 nan 8.380 nan 0.000 0.429 243 F N 0.218 120.201 119.950 0.055 0.000 2.539 243 F HA 0.777 5.304 4.527 -0.000 0.000 0.318 243 F C -1.385 174.439 175.800 0.040 0.000 1.135 243 F CA -2.535 55.488 58.000 0.039 0.000 0.915 243 F CB 1.088 40.082 39.000 -0.011 0.000 1.176 243 F HN 0.133 nan 8.300 nan 0.000 0.440 244 A N 5.142 128.270 122.820 0.513 0.000 2.304 244 A HA 0.681 5.001 4.320 -0.000 0.000 0.323 244 A C -1.264 176.523 177.584 0.339 0.000 1.195 244 A CA -0.710 51.482 52.037 0.258 0.000 0.826 244 A CB 1.054 20.166 19.000 0.187 0.000 1.184 244 A HN 0.691 nan 8.150 nan 0.000 0.496 245 V N 4.192 124.167 119.914 0.101 0.000 2.356 245 V HA 0.173 4.293 4.120 -0.000 0.000 0.258 245 V C -0.040 176.053 176.094 -0.001 0.000 1.065 245 V CA -0.127 62.209 62.300 0.061 0.000 0.935 245 V CB 0.586 32.390 31.823 -0.032 0.000 1.061 245 V HN 0.578 nan 8.190 nan 0.000 0.484 246 V N 6.382 126.338 119.914 0.070 0.000 2.407 246 V HA 0.450 4.570 4.120 -0.000 0.000 0.278 246 V C -0.252 175.855 176.094 0.021 0.000 1.037 246 V CA -0.374 62.001 62.300 0.126 0.000 0.900 246 V CB 1.169 33.201 31.823 0.349 0.000 0.983 246 V HN 0.588 nan 8.190 nan 0.000 0.459 247 F N 3.435 123.393 119.950 0.013 0.000 2.443 247 F HA 0.649 5.176 4.527 -0.000 0.000 0.335 247 F C 0.054 176.068 175.800 0.357 0.000 1.104 247 F CA -0.579 57.516 58.000 0.158 0.000 1.013 247 F CB 2.086 41.155 39.000 0.115 0.000 1.136 247 F HN 0.182 nan 8.300 nan 0.000 0.470 248 V N 3.840 124.084 119.914 0.551 0.000 2.487 248 V HA 0.288 4.407 4.120 -0.000 0.000 0.298 248 V C -0.099 176.239 176.094 0.407 0.000 1.028 248 V CA -1.385 61.184 62.300 0.448 0.000 0.860 248 V CB 1.576 33.561 31.823 0.269 0.000 0.991 248 V HN 0.615 nan 8.190 nan 0.000 0.427 249 K N 4.113 124.636 120.400 0.204 0.000 2.382 249 K HA 0.103 4.423 4.320 -0.000 0.000 0.275 249 K C 0.226 176.808 176.600 -0.031 0.000 1.009 249 K CA -0.163 56.013 56.287 -0.185 0.000 0.970 249 K CB 0.450 32.667 32.500 -0.473 0.000 0.934 249 K HN 0.815 nan 8.250 nan 0.000 0.479 250 N N 3.696 122.374 118.700 -0.037 0.000 2.472 250 N HA 0.012 4.752 4.740 -0.000 0.000 0.277 250 N C 0.420 175.916 175.510 -0.024 0.000 1.081 250 N CA -0.201 52.850 53.050 0.003 0.000 0.973 250 N CB 1.011 39.513 38.487 0.025 0.000 1.105 250 N HN 0.517 nan 8.380 nan 0.000 0.470 251 K N 2.870 123.267 120.400 -0.005 0.000 2.026 251 K HA -0.102 4.218 4.320 -0.000 0.000 0.208 251 K C 1.620 178.213 176.600 -0.011 0.000 1.048 251 K CA 1.217 57.498 56.287 -0.009 0.000 0.929 251 K CB -0.485 32.018 32.500 0.005 0.000 0.713 251 K HN 0.687 nan 8.250 nan 0.000 0.439 252 A N 1.080 123.899 122.820 -0.003 0.000 1.930 252 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 252 A C 2.217 179.796 177.584 -0.008 0.000 1.175 252 A CA 2.394 54.430 52.037 -0.002 0.000 0.627 252 A CB -0.737 18.266 19.000 0.006 0.000 0.815 252 A HN 0.507 nan 8.150 nan 0.000 0.443 253 T N -4.525 110.023 114.554 -0.011 0.000 3.057 253 T HA 0.142 4.492 4.350 -0.000 0.000 0.254 253 T C 0.647 175.325 174.700 -0.037 0.000 1.094 253 T CA 1.023 63.114 62.100 -0.015 0.000 1.088 253 T CB -0.154 68.713 68.868 -0.003 0.000 0.934 253 T HN 0.445 nan 8.240 nan 0.000 0.497 254 D N 0.853 121.220 120.400 -0.056 0.000 2.811 254 D HA -0.153 4.487 4.640 -0.000 0.000 0.231 254 D C -0.520 175.695 176.300 -0.143 0.000 1.157 254 D CA 1.186 55.133 54.000 -0.088 0.000 0.716 254 D CB -1.207 39.556 40.800 -0.061 0.000 1.077 254 D HN 0.653 nan 8.370 nan 0.000 0.428 255 D N -2.388 117.921 120.400 -0.151 0.000 2.592 255 D HA 0.298 4.938 4.640 -0.000 0.000 0.263 255 D C -0.305 175.889 176.300 -0.176 0.000 1.132 255 D CA -0.620 53.282 54.000 -0.164 0.000 0.996 255 D CB 0.462 41.238 40.800 -0.039 0.000 1.442 255 D HN -0.013 nan 8.370 nan 0.000 0.486 256 Y N 0.201 120.528 120.300 0.044 0.000 2.496 256 Y HA 0.073 4.623 4.550 -0.000 0.000 0.313 256 Y C 2.124 178.132 175.900 0.179 0.000 1.184 256 Y CA 0.434 58.614 58.100 0.133 0.000 1.275 256 Y CB -0.449 38.070 38.460 0.097 0.000 1.103 256 Y HN 0.385 nan 8.280 nan 0.000 0.513 257 T N -3.292 111.383 114.554 0.201 0.000 2.721 257 T HA -0.211 4.139 4.350 -0.000 0.000 0.268 257 T C 0.570 175.381 174.700 0.185 0.000 1.038 257 T CA 1.176 63.374 62.100 0.162 0.000 1.145 257 T CB -0.291 68.632 68.868 0.092 0.000 0.858 257 T HN 0.170 nan 8.240 nan 0.000 0.459 258 D N 3.532 124.049 120.400 0.195 0.000 2.414 258 D HA 0.255 4.895 4.640 -0.000 0.000 0.242 258 D C -2.270 174.146 176.300 0.193 0.000 1.129 258 D CA -1.219 52.881 54.000 0.167 0.000 0.885 258 D CB 0.853 41.737 40.800 0.141 0.000 1.198 258 D HN 0.257 nan 8.370 nan 0.000 0.437 259 P HA 0.169 nan 4.420 nan 0.000 0.272 259 P C -2.332 174.868 177.300 -0.168 0.000 1.230 259 P CA -0.944 62.164 63.100 0.013 0.000 0.788 259 P CB -0.118 31.584 31.700 0.004 0.000 0.949 260 P HA 0.266 nan 4.420 nan 0.000 0.276 260 P C -0.914 176.199 177.300 -0.312 0.000 1.244 260 P CA -0.270 62.421 63.100 -0.682 0.000 0.801 260 P CB 1.024 31.948 31.700 -1.293 0.000 1.006 261 K N 1.610 121.879 120.400 -0.218 0.000 2.339 261 K HA 0.424 4.744 4.320 -0.000 0.000 0.264 261 K C -0.463 175.937 176.600 -0.334 0.000 0.986 261 K CA -0.794 55.351 56.287 -0.237 0.000 0.866 261 K CB 0.972 33.382 32.500 -0.149 0.000 1.103 261 K HN 0.351 nan 8.250 nan 0.000 0.441 262 M N 3.282 122.661 119.600 -0.368 0.000 2.146 262 M HA 0.255 4.735 4.480 -0.000 0.000 0.357 262 M C -1.089 174.882 176.300 -0.548 0.000 1.261 262 M CA -0.080 55.062 55.300 -0.264 0.000 1.106 262 M CB 0.317 32.816 32.600 -0.169 0.000 1.612 262 M HN 0.312 nan 8.290 nan 0.000 0.470 263 Y N 3.707 123.976 120.300 -0.051 0.000 2.328 263 Y HA 0.634 5.184 4.550 -0.000 0.000 0.336 263 Y C -0.358 175.461 175.900 -0.134 0.000 0.960 263 Y CA -0.740 57.324 58.100 -0.061 0.000 1.134 263 Y CB 1.236 39.714 38.460 0.030 0.000 1.166 263 Y HN 0.610 nan 8.280 nan 0.000 0.464 264 I N 2.782 123.303 120.570 -0.081 0.000 2.412 264 I HA 0.773 4.943 4.170 -0.000 0.000 0.296 264 I C -0.577 175.558 176.117 0.030 0.000 0.987 264 I CA -0.730 60.510 61.300 -0.100 0.000 1.180 264 I CB 1.040 38.911 38.000 -0.215 0.000 1.340 264 I HN 0.756 nan 8.210 nan 0.000 0.455 265 A N 7.848 130.708 122.820 0.067 0.000 2.252 265 A HA 0.457 4.777 4.320 -0.000 0.000 0.309 265 A C -0.211 177.392 177.584 0.031 0.000 1.285 265 A CA -0.629 51.444 52.037 0.060 0.000 0.900 265 A CB 0.297 19.344 19.000 0.079 0.000 1.157 265 A HN 0.761 nan 8.150 nan 0.000 0.536 266 K N 1.542 121.955 120.400 0.022 0.000 2.149 266 K HA 0.060 4.380 4.320 -0.000 0.000 0.245 266 K C 0.707 177.321 176.600 0.023 0.000 1.024 266 K CA -0.056 56.241 56.287 0.016 0.000 0.899 266 K CB 0.492 33.011 32.500 0.032 0.000 1.038 266 K HN 0.811 nan 8.250 nan 0.000 0.496 267 N N 0.948 119.662 118.700 0.023 0.000 2.205 267 N HA -0.210 4.530 4.740 -0.000 0.000 0.186 267 N C 1.218 176.742 175.510 0.023 0.000 1.015 267 N CA 1.450 54.514 53.050 0.023 0.000 0.862 267 N CB -0.120 38.381 38.487 0.023 0.000 0.986 267 N HN 0.510 nan 8.380 nan 0.000 0.429 268 N N -0.386 118.329 118.700 0.024 0.000 2.331 268 N HA 0.005 4.745 4.740 -0.000 0.000 0.180 268 N C 1.241 176.764 175.510 0.022 0.000 1.019 268 N CA 1.492 54.555 53.050 0.022 0.000 0.881 268 N CB -0.248 38.252 38.487 0.022 0.000 0.972 268 N HN 0.244 nan 8.380 nan 0.000 0.435 269 G N -1.320 107.495 108.800 0.025 0.000 2.260 269 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.179 269 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.179 269 G C -0.990 173.927 174.900 0.028 0.000 1.002 269 G CA -0.086 45.030 45.100 0.026 0.000 0.677 269 G HN 0.344 nan 8.290 nan 0.000 0.486 270 D N 1.278 121.695 120.400 0.029 0.000 2.417 270 D HA 0.382 5.022 4.640 -0.000 0.000 0.250 270 D C 0.457 176.781 176.300 0.040 0.000 1.166 270 D CA 0.301 54.320 54.000 0.031 0.000 0.881 270 D CB 2.021 42.841 40.800 0.032 0.000 1.164 270 D HN 0.124 nan 8.370 nan 0.000 0.467 271 V N 4.533 124.472 119.914 0.042 0.000 2.364 271 V HA 0.322 4.442 4.120 -0.000 0.000 0.272 271 V C 0.599 176.745 176.094 0.086 0.000 1.036 271 V CA -0.542 61.794 62.300 0.061 0.000 0.880 271 V CB 0.442 32.293 31.823 0.047 0.000 0.991 271 V HN 0.341 nan 8.190 nan 0.000 0.460 272 I N 0.726 121.364 120.570 0.114 0.000 3.067 272 I HA 0.688 4.858 4.170 -0.000 0.000 0.312 272 I C -0.231 176.003 176.117 0.194 0.000 1.073 272 I CA -0.859 60.525 61.300 0.140 0.000 1.016 272 I CB 1.709 39.763 38.000 0.090 0.000 1.227 272 I HN 0.364 nan 8.210 nan 0.000 0.456 273 D N 1.080 121.573 120.400 0.155 0.000 2.372 273 D HA 0.017 4.657 4.640 -0.000 0.000 0.243 273 D C 0.238 176.482 176.300 -0.094 0.000 1.121 273 D CA 0.214 54.167 54.000 -0.080 0.000 0.898 273 D CB 0.962 41.690 40.800 -0.120 0.000 1.202 273 D HN 0.711 nan 8.370 nan 0.000 0.428 274 Y N 2.243 122.346 120.300 -0.328 0.000 2.224 274 Y HA -0.244 4.306 4.550 -0.000 0.000 0.289 274 Y C 2.521 178.344 175.900 -0.127 0.000 1.146 274 Y CA 2.173 60.099 58.100 -0.289 0.000 1.182 274 Y CB -0.119 38.073 38.460 -0.447 0.000 0.983 274 Y HN 0.470 nan 8.280 nan 0.000 0.524 275 S N -1.500 114.149 115.700 -0.084 0.000 2.382 275 S HA -0.216 4.254 4.470 -0.000 0.000 0.228 275 S C 1.979 176.542 174.600 -0.060 0.000 1.027 275 S CA 1.577 59.734 58.200 -0.072 0.000 0.991 275 S CB -1.491 61.679 63.200 -0.049 0.000 0.823 275 S HN 0.615 nan 8.310 nan 0.000 0.469 276 T N -2.214 112.320 114.554 -0.033 0.000 3.007 276 T HA -0.001 4.349 4.350 -0.000 0.000 0.270 276 T C 0.590 175.328 174.700 0.064 0.000 1.107 276 T CA 0.094 62.211 62.100 0.028 0.000 1.118 276 T CB -0.926 67.971 68.868 0.048 0.000 0.889 276 T HN 0.442 nan 8.240 nan 0.000 0.506 277 Y N 4.297 124.486 120.300 -0.186 0.000 2.620 277 Y HA 0.111 4.661 4.550 -0.000 0.000 0.330 277 Y C 1.314 177.091 175.900 -0.205 0.000 1.186 277 Y CA -0.627 57.296 58.100 -0.295 0.000 1.467 277 Y CB 0.295 38.487 38.460 -0.446 0.000 1.262 277 Y HN 0.401 nan 8.280 nan 0.000 0.550 278 H N 3.196 121.818 119.070 -0.747 0.000 2.885 278 H HA 0.367 4.923 4.556 -0.000 0.000 0.254 278 H C 0.547 175.474 175.328 -0.668 0.000 1.185 278 H CA 0.128 55.850 56.048 -0.543 0.000 1.029 278 H CB -0.372 29.211 29.762 -0.297 0.000 1.743 278 H HN 0.740 nan 8.280 nan 0.000 0.632 279 G N 1.154 109.063 108.800 -1.486 0.000 2.510 279 G HA2 0.116 4.076 3.960 -0.000 0.000 0.280 279 G HA3 0.116 4.076 3.960 -0.000 0.000 0.280 279 G C 0.481 175.248 174.900 -0.221 0.000 1.386 279 G CA 0.053 44.679 45.100 -0.789 0.000 1.047 279 G HN 0.310 nan 8.290 nan 0.000 0.527 280 D N -2.449 117.951 120.400 -0.000 0.000 2.369 280 D HA 0.207 4.847 4.640 -0.000 0.000 0.211 280 D C 1.492 177.872 176.300 0.133 0.000 1.077 280 D CA 0.784 54.825 54.000 0.069 0.000 0.842 280 D CB 0.286 41.104 40.800 0.029 0.000 0.947 280 D HN 1.084 nan 8.370 nan 0.000 0.509 281 G N 0.897 109.838 108.800 0.235 0.000 2.258 281 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.233 281 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.233 281 G C 1.341 176.295 174.900 0.090 0.000 1.006 281 G CA 0.887 46.072 45.100 0.141 0.000 0.620 281 G HN 0.511 nan 8.290 nan 0.000 0.511 282 T N -0.068 114.538 114.554 0.086 0.000 2.803 282 T HA -0.085 4.265 4.350 -0.000 0.000 0.269 282 T C 1.727 176.460 174.700 0.054 0.000 1.052 282 T CA 2.081 64.215 62.100 0.056 0.000 1.136 282 T CB -0.392 68.502 68.868 0.044 0.000 0.864 282 T HN 0.674 nan 8.240 nan 0.000 0.467 283 D N 0.390 120.837 120.400 0.080 0.000 2.339 283 D HA 0.117 4.757 4.640 -0.000 0.000 0.217 283 D C 0.669 176.995 176.300 0.044 0.000 1.050 283 D CA -0.127 53.914 54.000 0.068 0.000 0.856 283 D CB 0.018 40.870 40.800 0.087 0.000 0.922 283 D HN 0.398 nan 8.370 nan 0.000 0.518 284 L N 0.599 121.831 121.223 0.014 0.000 2.352 284 L HA 0.409 4.749 4.340 -0.000 0.000 0.269 284 L C -2.283 174.582 176.870 -0.008 0.000 1.034 284 L CA -2.229 52.584 54.840 -0.046 0.000 0.806 284 L CB 1.496 43.454 42.059 -0.168 0.000 1.244 284 L HN -0.319 nan 8.230 nan 0.000 0.447 285 P HA 0.024 nan 4.420 nan 0.000 0.269 285 P C -0.558 176.753 177.300 0.019 0.000 1.215 285 P CA -0.217 62.893 63.100 0.017 0.000 0.780 285 P CB 0.406 32.123 31.700 0.028 0.000 0.898 286 D N -0.072 120.339 120.400 0.018 0.000 2.269 286 D HA -0.037 4.603 4.640 -0.000 0.000 0.208 286 D C 0.423 176.733 176.300 0.017 0.000 0.963 286 D CA 0.615 54.626 54.000 0.018 0.000 0.864 286 D CB -0.375 40.435 40.800 0.016 0.000 0.936 286 D HN 0.189 nan 8.370 nan 0.000 0.505 287 V N -3.008 116.915 119.914 0.015 0.000 2.789 287 V HA 0.509 4.629 4.120 -0.000 0.000 0.311 287 V C -0.742 175.363 176.094 0.018 0.000 1.073 287 V CA -1.391 60.915 62.300 0.010 0.000 0.921 287 V CB 2.220 34.041 31.823 -0.002 0.000 1.009 287 V HN 0.012 nan 8.190 nan 0.000 0.426 288 R N 2.637 123.145 120.500 0.014 0.000 2.239 288 R HA 0.554 4.894 4.340 -0.000 0.000 0.332 288 R C -0.270 176.012 176.300 -0.030 0.000 0.988 288 R CA 0.087 56.201 56.100 0.024 0.000 0.859 288 R CB 1.249 31.578 30.300 0.048 0.000 1.148 288 R HN 1.039 nan 8.270 nan 0.000 0.482 289 T N 1.697 116.234 114.554 -0.028 0.000 2.910 289 T HA 0.543 4.893 4.350 -0.000 0.000 0.323 289 T C 0.168 174.835 174.700 -0.055 0.000 1.091 289 T CA -0.731 61.338 62.100 -0.050 0.000 0.960 289 T CB 1.369 70.183 68.868 -0.088 0.000 1.024 289 T HN 0.523 nan 8.240 nan 0.000 0.509 290 A N 3.832 126.556 122.820 -0.160 0.000 2.302 290 A HA 0.797 5.117 4.320 -0.000 0.000 0.285 290 A C 0.202 177.710 177.584 -0.126 0.000 1.105 290 A CA -0.960 50.864 52.037 -0.355 0.000 0.816 290 A CB 0.745 19.388 19.000 -0.596 0.000 1.067 290 A HN 1.023 nan 8.150 nan 0.000 0.489 291 K N -0.172 120.099 120.400 -0.215 0.000 2.532 291 K HA 0.644 4.964 4.320 -0.000 0.000 0.265 291 K C -1.490 174.969 176.600 -0.235 0.000 0.948 291 K CA -0.597 55.543 56.287 -0.245 0.000 0.842 291 K CB 1.694 33.968 32.500 -0.376 0.000 1.392 291 K HN 0.360 nan 8.250 nan 0.000 0.436 292 T N 2.788 117.185 114.554 -0.262 0.000 2.772 292 T HA 0.407 4.757 4.350 -0.000 0.000 0.288 292 T C -0.527 173.871 174.700 -0.502 0.000 0.994 292 T CA -0.660 61.249 62.100 -0.318 0.000 0.951 292 T CB 0.384 69.098 68.868 -0.256 0.000 0.933 292 T HN 0.375 nan 8.240 nan 0.000 0.447 293 L N 3.612 124.524 121.223 -0.518 0.000 2.329 293 L HA 0.639 4.979 4.340 -0.000 0.000 0.279 293 L C -1.070 175.332 176.870 -0.781 0.000 1.014 293 L CA -0.936 53.558 54.840 -0.577 0.000 0.814 293 L CB 1.265 43.119 42.059 -0.342 0.000 1.257 293 L HN 0.565 nan 8.230 nan 0.000 0.424 294 F N 2.103 121.824 119.950 -0.383 0.000 2.444 294 F HA 0.530 5.057 4.527 -0.000 0.000 0.342 294 F C -0.513 175.099 175.800 -0.314 0.000 1.121 294 F CA -0.627 57.201 58.000 -0.287 0.000 0.997 294 F CB 1.169 39.911 39.000 -0.430 0.000 1.130 294 F HN 0.159 nan 8.300 nan 0.000 0.454 295 Y N 0.877 121.414 120.300 0.395 0.000 2.499 295 Y HA 0.428 4.978 4.550 -0.000 0.000 0.347 295 Y C -0.423 175.659 175.900 0.304 0.000 0.987 295 Y CA -1.320 56.950 58.100 0.284 0.000 1.044 295 Y CB 1.510 40.075 38.460 0.176 0.000 1.245 295 Y HN 0.427 nan 8.280 nan 0.000 0.461 296 D N 2.064 122.687 120.400 0.372 0.000 2.198 296 D HA 0.311 4.951 4.640 -0.000 0.000 0.245 296 D C -0.233 176.163 176.300 0.160 0.000 1.079 296 D CA -0.580 53.543 54.000 0.206 0.000 0.854 296 D CB 1.050 41.937 40.800 0.144 0.000 1.148 296 D HN 0.364 nan 8.370 nan 0.000 0.456 297 R N 1.829 122.392 120.500 0.105 0.000 2.570 297 R HA 0.074 4.414 4.340 -0.000 0.000 0.277 297 R C 0.414 176.758 176.300 0.073 0.000 1.039 297 R CA -0.405 55.745 56.100 0.083 0.000 1.065 297 R CB 0.333 30.669 30.300 0.059 0.000 0.964 297 R HN 0.478 nan 8.270 nan 0.000 0.428 298 D N 1.500 121.947 120.400 0.079 0.000 2.369 298 D HA -0.047 4.593 4.640 -0.000 0.000 0.241 298 D C 0.176 176.523 176.300 0.078 0.000 1.271 298 D CA -0.368 53.688 54.000 0.093 0.000 0.942 298 D CB 0.440 41.320 40.800 0.133 0.000 1.129 298 D HN 0.313 nan 8.370 nan 0.000 0.476 299 D N -1.297 119.134 120.400 0.052 0.000 2.178 299 D HA -0.159 4.481 4.640 -0.000 0.000 0.201 299 D C 1.801 178.054 176.300 -0.078 0.000 0.980 299 D CA 1.146 55.120 54.000 -0.044 0.000 0.842 299 D CB -0.290 40.438 40.800 -0.119 0.000 0.948 299 D HN 0.487 nan 8.370 nan 0.000 0.472 300 H N -0.653 118.420 119.070 0.006 0.000 2.423 300 H HA 0.046 4.602 4.556 -0.000 0.000 0.297 300 H C 1.761 177.093 175.328 0.007 0.000 1.075 300 H CA 1.338 57.389 56.048 0.005 0.000 1.342 300 H CB 0.352 30.115 29.762 0.003 0.000 1.395 300 H HN 0.329 nan 8.280 nan 0.000 0.530 301 G N 0.571 109.450 108.800 0.130 0.000 2.213 301 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.226 301 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.226 301 G C -0.022 174.921 174.900 0.071 0.000 0.992 301 G CA -0.050 45.096 45.100 0.077 0.000 0.632 301 G HN 0.290 nan 8.290 nan 0.000 0.511 302 N N 2.504 121.251 118.700 0.077 0.000 2.518 302 N HA 0.498 5.238 4.740 -0.000 0.000 0.266 302 N C -2.244 173.287 175.510 0.035 0.000 1.196 302 N CA -0.950 52.124 53.050 0.041 0.000 0.947 302 N CB 0.690 39.181 38.487 0.007 0.000 1.098 302 N HN 0.190 nan 8.380 nan 0.000 0.450 303 P HA 0.159 nan 4.420 nan 0.000 0.269 303 P C -2.379 174.914 177.300 -0.011 0.000 1.215 303 P CA -0.863 62.258 63.100 0.036 0.000 0.780 303 P CB -0.372 31.359 31.700 0.052 0.000 0.898 304 P HA 0.084 nan 4.420 nan 0.000 0.268 304 P C -0.002 177.200 177.300 -0.162 0.000 1.204 304 P CA 0.102 63.115 63.100 -0.146 0.000 0.768 304 P CB 0.502 32.016 31.700 -0.310 0.000 0.842 305 E N 1.961 122.067 120.200 -0.156 0.000 2.418 305 E HA -0.044 4.306 4.350 -0.000 0.000 0.261 305 E C 1.114 177.593 176.600 -0.201 0.000 1.070 305 E CA -0.573 55.740 56.400 -0.144 0.000 0.931 305 E CB 0.440 30.074 29.700 -0.111 0.000 0.954 305 E HN 0.369 nan 8.360 nan 0.000 0.439 306 L N 3.630 124.737 121.223 -0.192 0.000 2.042 306 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 306 L C 2.086 178.848 176.870 -0.181 0.000 1.076 306 L CA 2.761 57.453 54.840 -0.247 0.000 0.749 306 L CB -1.247 40.720 42.059 -0.154 0.000 0.893 306 L HN 0.748 nan 8.230 nan 0.000 0.432 307 S N -0.932 114.696 115.700 -0.119 0.000 2.400 307 S HA -0.194 4.276 4.470 -0.000 0.000 0.232 307 S C 1.915 176.462 174.600 -0.089 0.000 1.025 307 S CA 1.693 59.843 58.200 -0.084 0.000 0.993 307 S CB -1.213 61.950 63.200 -0.062 0.000 0.808 307 S HN 0.707 nan 8.310 nan 0.000 0.478 308 T N 0.329 114.808 114.554 -0.125 0.000 2.904 308 T HA 0.189 4.539 4.350 -0.000 0.000 0.267 308 T C 1.812 176.434 174.700 -0.129 0.000 1.059 308 T CA 0.825 62.846 62.100 -0.132 0.000 1.137 308 T CB -0.693 68.067 68.868 -0.180 0.000 0.879 308 T HN 0.428 nan 8.240 nan 0.000 0.467 309 I N 1.331 121.799 120.570 -0.170 0.000 2.252 309 I HA -0.086 4.084 4.170 -0.000 0.000 0.245 309 I C 2.853 178.952 176.117 -0.031 0.000 1.102 309 I CA 1.268 62.504 61.300 -0.108 0.000 1.385 309 I CB -0.340 37.523 38.000 -0.228 0.000 1.064 309 I HN 0.235 nan 8.210 nan 0.000 0.414 310 K N 0.879 121.249 120.400 -0.051 0.000 2.059 310 K HA -0.271 4.049 4.320 -0.000 0.000 0.212 310 K C 2.186 178.796 176.600 0.017 0.000 1.050 310 K CA 2.051 58.332 56.287 -0.009 0.000 0.927 310 K CB -0.332 32.156 32.500 -0.020 0.000 0.714 310 K HN 0.204 nan 8.250 nan 0.000 0.447 311 V N 1.278 121.198 119.914 0.010 0.000 2.407 311 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 311 V C 1.749 177.871 176.094 0.047 0.000 1.055 311 V CA 2.316 64.630 62.300 0.025 0.000 1.049 311 V CB -0.295 31.538 31.823 0.016 0.000 0.662 311 V HN 0.420 nan 8.190 nan 0.000 0.455 312 E N -0.690 119.548 120.200 0.063 0.000 2.511 312 E HA 0.067 4.417 4.350 -0.000 0.000 0.196 312 E C 1.440 178.098 176.600 0.096 0.000 1.066 312 E CA 0.644 57.096 56.400 0.085 0.000 0.871 312 E CB 0.070 29.840 29.700 0.117 0.000 0.863 312 E HN 0.693 nan 8.360 nan 0.000 0.520 313 I N -0.581 120.043 120.570 0.091 0.000 4.225 313 I HA 0.181 4.351 4.170 -0.000 0.000 0.327 313 I C -0.439 175.730 176.117 0.088 0.000 1.422 313 I CA 0.027 61.392 61.300 0.109 0.000 1.150 313 I CB 0.556 38.632 38.000 0.126 0.000 1.192 313 I HN -0.128 nan 8.210 nan 0.000 0.440 314 S N 3.856 119.595 115.700 0.066 0.000 2.565 314 S HA 0.301 4.771 4.470 -0.000 0.000 0.276 314 S C -2.273 172.354 174.600 0.046 0.000 1.326 314 S CA -0.757 57.473 58.200 0.050 0.000 1.045 314 S CB 0.752 63.975 63.200 0.038 0.000 0.918 314 S HN 0.222 nan 8.310 nan 0.000 0.505 315 P HA 0.195 nan 4.420 nan 0.000 0.277 315 P C -0.664 176.650 177.300 0.024 0.000 1.240 315 P CA -0.520 62.596 63.100 0.028 0.000 0.798 315 P CB 0.682 32.397 31.700 0.025 0.000 0.979 316 S N -0.159 115.551 115.700 0.018 0.000 2.646 316 S HA 0.360 4.830 4.470 -0.000 0.000 0.276 316 S C 0.211 174.821 174.600 0.017 0.000 1.222 316 S CA -0.555 57.656 58.200 0.017 0.000 1.014 316 S CB -0.137 63.070 63.200 0.012 0.000 0.991 316 S HN 0.541 nan 8.310 nan 0.000 0.533 317 T N 0.291 114.856 114.554 0.019 0.000 2.825 317 T HA 0.287 4.637 4.350 -0.000 0.000 0.270 317 T C 0.054 174.769 174.700 0.024 0.000 0.919 317 T CA -0.497 61.616 62.100 0.023 0.000 1.159 317 T CB -1.435 67.448 68.868 0.024 0.000 0.889 317 T HN 0.481 nan 8.240 nan 0.000 0.565 318 I N 3.607 124.193 120.570 0.028 0.000 2.421 318 I HA 0.263 4.433 4.170 -0.000 0.000 0.291 318 I C 0.131 176.278 176.117 0.049 0.000 1.089 318 I CA -0.192 61.129 61.300 0.034 0.000 1.354 318 I CB 0.352 38.373 38.000 0.036 0.000 1.413 318 I HN 0.351 nan 8.210 nan 0.000 0.513 319 V N 5.691 125.632 119.914 0.045 0.000 2.540 319 V HA 0.389 4.509 4.120 -0.000 0.000 0.302 319 V C 0.231 176.353 176.094 0.047 0.000 1.035 319 V CA -0.512 61.817 62.300 0.049 0.000 0.873 319 V CB 2.317 34.157 31.823 0.028 0.000 0.992 319 V HN 0.778 nan 8.190 nan 0.000 0.428 320 T N 5.313 119.913 114.554 0.076 0.000 2.904 320 T HA 0.452 4.802 4.350 -0.000 0.000 0.290 320 T C -0.069 174.611 174.700 -0.033 0.000 1.018 320 T CA -0.336 61.792 62.100 0.046 0.000 1.075 320 T CB 0.643 69.557 68.868 0.076 0.000 0.986 320 T HN 0.570 nan 8.240 nan 0.000 0.523 321 R N 1.992 122.476 120.500 -0.027 0.000 2.473 321 R HA 0.459 4.799 4.340 -0.000 0.000 0.303 321 R C -1.560 174.751 176.300 0.019 0.000 1.002 321 R CA -0.529 55.551 56.100 -0.033 0.000 0.884 321 R CB 0.621 30.912 30.300 -0.015 0.000 1.173 321 R HN 0.563 nan 8.270 nan 0.000 0.464 322 L N 6.158 127.445 121.223 0.107 0.000 2.305 322 L HA 0.519 4.859 4.340 -0.000 0.000 0.284 322 L C -0.744 176.168 176.870 0.070 0.000 1.013 322 L CA -0.922 53.999 54.840 0.135 0.000 0.819 322 L CB 1.760 43.943 42.059 0.206 0.000 1.227 322 L HN 0.511 nan 8.230 nan 0.000 0.417 323 I N 4.771 125.357 120.570 0.026 0.000 2.355 323 I HA 0.483 4.653 4.170 -0.000 0.000 0.288 323 I C -0.419 175.685 176.117 -0.022 0.000 0.999 323 I CA -0.133 61.115 61.300 -0.086 0.000 1.163 323 I CB 0.930 38.958 38.000 0.048 0.000 1.316 323 I HN 0.306 nan 8.210 nan 0.000 0.454 324 F N 3.072 123.003 119.950 -0.031 0.000 2.662 324 F HA 0.610 5.137 4.527 -0.000 0.000 0.312 324 F C -0.450 175.329 175.800 -0.035 0.000 1.113 324 F CA -1.334 56.630 58.000 -0.059 0.000 0.951 324 F CB 0.700 39.626 39.000 -0.124 0.000 1.344 324 F HN 0.142 nan 8.300 nan 0.000 0.462 325 N N 1.087 119.912 118.700 0.208 0.000 2.479 325 N HA 0.076 4.816 4.740 -0.000 0.000 0.257 325 N C -0.585 175.026 175.510 0.168 0.000 1.232 325 N CA -0.175 52.946 53.050 0.120 0.000 0.920 325 N CB 0.757 39.295 38.487 0.085 0.000 1.105 325 N HN 0.718 nan 8.380 nan 0.000 0.444 326 Q N 1.423 121.270 119.800 0.078 0.000 2.271 326 Q HA 0.023 4.363 4.340 -0.000 0.000 0.273 326 Q C -0.632 175.401 176.000 0.054 0.000 1.051 326 Q CA 0.148 55.986 55.803 0.058 0.000 0.901 326 Q CB 0.145 28.891 28.738 0.012 0.000 1.174 326 Q HN 0.313 nan 8.270 nan 0.000 0.385 327 N N 2.807 121.535 118.700 0.048 0.000 2.408 327 N HA -0.006 4.734 4.740 -0.000 0.000 0.257 327 N C 0.114 175.626 175.510 0.003 0.000 1.064 327 N CA 0.002 53.064 53.050 0.020 0.000 0.952 327 N CB 0.824 39.312 38.487 0.002 0.000 1.093 327 N HN 0.819 nan 8.380 nan 0.000 0.490 328 E N 3.313 123.521 120.200 0.013 0.000 2.347 328 E HA -0.101 4.249 4.350 -0.000 0.000 0.196 328 E C 1.063 177.672 176.600 0.015 0.000 1.008 328 E CA 0.649 57.059 56.400 0.017 0.000 0.852 328 E CB -0.023 29.694 29.700 0.028 0.000 0.783 328 E HN 0.538 nan 8.360 nan 0.000 0.505 329 L N 0.199 121.426 121.223 0.008 0.000 2.109 329 L HA 0.067 4.407 4.340 -0.000 0.000 0.207 329 L C 1.332 178.205 176.870 0.005 0.000 1.086 329 L CA 0.735 55.579 54.840 0.008 0.000 0.760 329 L CB 0.229 42.290 42.059 0.003 0.000 0.910 329 L HN 0.164 nan 8.230 nan 0.000 0.437 330 L N 0.529 121.747 121.223 -0.008 0.000 2.514 330 L HA 0.389 4.729 4.340 -0.000 0.000 0.257 330 L C -2.555 174.278 176.870 -0.061 0.000 1.101 330 L CA -1.661 53.168 54.840 -0.018 0.000 0.911 330 L CB 1.452 43.503 42.059 -0.013 0.000 1.162 330 L HN -0.197 nan 8.230 nan 0.000 0.477 331 P HA 0.305 nan 4.420 nan 0.000 0.275 331 P C -1.178 175.820 177.300 -0.503 0.000 1.227 331 P CA 0.027 62.963 63.100 -0.272 0.000 0.781 331 P CB 0.902 32.463 31.700 -0.231 0.000 0.906 332 L N 3.777 124.671 121.223 -0.549 0.000 2.365 332 L HA 0.524 4.864 4.340 -0.000 0.000 0.273 332 L C -0.440 176.085 176.870 -0.575 0.000 1.000 332 L CA -0.676 53.896 54.840 -0.445 0.000 0.819 332 L CB 1.034 43.032 42.059 -0.102 0.000 1.284 332 L HN 0.344 nan 8.230 nan 0.000 0.418 333 Y N 0.601 120.915 120.300 0.022 0.000 2.630 333 Y HA 0.544 5.094 4.550 -0.000 0.000 0.337 333 Y C 0.138 176.024 175.900 -0.024 0.000 1.051 333 Y CA -1.357 56.737 58.100 -0.009 0.000 1.121 333 Y CB 1.114 39.567 38.460 -0.012 0.000 1.299 333 Y HN 0.101 nan 8.280 nan 0.000 0.498 334 V N 2.613 122.595 119.914 0.113 0.000 2.694 334 V HA -0.067 4.053 4.120 -0.000 0.000 0.306 334 V C -0.169 175.885 176.094 -0.066 0.000 1.054 334 V CA 0.023 62.317 62.300 -0.009 0.000 1.161 334 V CB -0.354 31.445 31.823 -0.040 0.000 0.916 334 V HN 0.916 nan 8.190 nan 0.000 0.490 335 N N 2.751 121.375 118.700 -0.126 0.000 2.725 335 N HA -0.149 4.591 4.740 -0.000 0.000 0.256 335 N C -0.762 174.744 175.510 -0.007 0.000 1.087 335 N CA 0.725 53.638 53.050 -0.228 0.000 0.690 335 N CB -0.762 37.205 38.487 -0.867 0.000 0.891 335 N HN 0.818 nan 8.380 nan 0.000 0.553 336 D N 0.634 121.087 120.400 0.089 0.000 2.757 336 D HA 0.391 5.031 4.640 -0.000 0.000 0.249 336 D C -0.092 176.302 176.300 0.156 0.000 1.168 336 D CA -0.439 53.634 54.000 0.122 0.000 0.870 336 D CB 1.173 42.046 40.800 0.123 0.000 1.411 336 D HN 0.126 nan 8.370 nan 0.000 0.525 337 L N 3.195 124.499 121.223 0.134 0.000 2.456 337 L HA 0.311 4.651 4.340 -0.000 0.000 0.277 337 L C 0.219 177.178 176.870 0.148 0.000 1.124 337 L CA -0.417 54.507 54.840 0.141 0.000 0.880 337 L CB 0.211 42.324 42.059 0.090 0.000 1.192 337 L HN 0.144 nan 8.230 nan 0.000 0.463 338 V N -0.627 119.410 119.914 0.206 0.000 2.962 338 V HA 0.627 4.747 4.120 -0.000 0.000 0.313 338 V C -1.013 175.194 176.094 0.188 0.000 1.099 338 V CA -0.877 61.531 62.300 0.179 0.000 0.971 338 V CB 2.668 34.589 31.823 0.164 0.000 1.028 338 V HN 0.450 nan 8.190 nan 0.000 0.430 339 D N 2.930 123.368 120.400 0.062 0.000 2.471 339 D HA 0.642 5.282 4.640 -0.000 0.000 0.245 339 D C -0.804 175.412 176.300 -0.139 0.000 1.116 339 D CA 0.173 54.162 54.000 -0.018 0.000 0.853 339 D CB 2.077 42.859 40.800 -0.029 0.000 1.123 339 D HN 0.595 nan 8.370 nan 0.000 0.540 340 I N 1.432 121.836 120.570 -0.278 0.000 2.377 340 I HA 0.326 4.496 4.170 -0.000 0.000 0.293 340 I C -0.510 175.495 176.117 -0.185 0.000 0.987 340 I CA -0.628 60.485 61.300 -0.311 0.000 1.185 340 I CB 1.481 39.074 38.000 -0.678 0.000 1.341 340 I HN 0.184 nan 8.210 nan 0.000 0.455 341 W N 7.158 128.441 121.300 -0.028 0.000 2.308 341 W HA 0.354 5.014 4.660 0.000 0.000 0.311 341 W C -0.932 175.651 176.519 0.107 0.000 1.088 341 W CA -0.436 56.933 57.345 0.041 0.000 1.309 341 W CB 0.853 30.309 29.460 -0.006 0.000 1.229 341 W HN 0.294 nan 8.180 nan 0.000 0.427 342 Y N 4.246 124.717 120.300 0.285 0.000 2.327 342 Y HA 0.197 4.747 4.550 -0.000 0.000 0.325 342 Y C 0.258 176.296 175.900 0.230 0.000 0.999 342 Y CA -1.295 56.910 58.100 0.175 0.000 1.195 342 Y CB 0.832 39.308 38.460 0.027 0.000 1.132 342 Y HN 0.513 nan 8.280 nan 0.000 0.455 343 E N 4.213 124.208 120.200 -0.342 0.000 2.476 343 E HA -0.235 4.115 4.350 -0.000 0.000 0.251 343 E C 1.051 177.613 176.600 -0.064 0.000 1.130 343 E CA 1.403 57.612 56.400 -0.319 0.000 0.736 343 E CB -1.503 27.849 29.700 -0.581 0.000 1.298 343 E HN 1.373 nan 8.360 nan 0.000 0.400 344 G N -0.644 108.203 108.800 0.078 0.000 2.195 344 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.246 344 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.246 344 G C 0.183 175.281 174.900 0.330 0.000 0.984 344 G CA 0.640 45.831 45.100 0.150 0.000 0.633 344 G HN 0.275 nan 8.290 nan 0.000 0.525 345 K N -0.180 120.381 120.400 0.268 0.000 2.207 345 K HA 0.710 5.030 4.320 -0.000 0.000 0.255 345 K C -0.734 175.723 176.600 -0.238 0.000 0.941 345 K CA -1.008 55.292 56.287 0.022 0.000 0.825 345 K CB 2.511 34.934 32.500 -0.129 0.000 1.119 345 K HN 0.107 nan 8.250 nan 0.000 0.430 346 L N 3.225 123.996 121.223 -0.754 0.000 2.289 346 L HA 0.377 4.717 4.340 -0.000 0.000 0.285 346 L C -1.594 174.841 176.870 -0.725 0.000 1.049 346 L CA -0.104 54.085 54.840 -1.084 0.000 0.804 346 L CB 0.320 41.436 42.059 -1.572 0.000 1.195 346 L HN 0.460 nan 8.230 nan 0.000 0.428 347 Y N 2.717 122.852 120.300 -0.276 0.000 2.376 347 Y HA 0.546 5.096 4.550 -0.000 0.000 0.340 347 Y C 0.127 176.095 175.900 0.114 0.000 0.965 347 Y CA -0.624 57.479 58.100 0.005 0.000 1.078 347 Y CB 2.187 40.765 38.460 0.197 0.000 1.193 347 Y HN 0.497 nan 8.280 nan 0.000 0.452 348 S N 1.925 117.806 115.700 0.302 0.000 2.456 348 S HA 0.833 5.303 4.470 -0.000 0.000 0.316 348 S C 0.133 174.905 174.600 0.287 0.000 1.089 348 S CA -0.393 57.964 58.200 0.263 0.000 1.101 348 S CB 1.207 64.466 63.200 0.099 0.000 0.995 348 S HN 1.020 nan 8.310 nan 0.000 0.468 349 G N 1.929 110.941 108.800 0.354 0.000 2.529 349 G HA2 0.566 4.526 3.960 -0.000 0.000 0.238 349 G HA3 0.566 4.526 3.960 -0.000 0.000 0.238 349 G C -1.820 173.215 174.900 0.226 0.000 1.207 349 G CA -0.566 44.585 45.100 0.085 0.000 0.928 349 G HN 0.701 nan 8.290 nan 0.000 0.495 350 Y N -1.070 119.120 120.300 -0.183 0.000 2.638 350 Y HA 0.797 5.347 4.550 -0.000 0.000 0.339 350 Y C -0.786 175.076 175.900 -0.063 0.000 1.084 350 Y CA -1.729 56.345 58.100 -0.045 0.000 1.068 350 Y CB 1.513 39.923 38.460 -0.082 0.000 1.294 350 Y HN 0.380 nan 8.280 nan 0.000 0.480 351 I N 3.003 123.527 120.570 -0.078 0.000 2.308 351 I HA 0.247 4.417 4.170 -0.000 0.000 0.293 351 I C 0.832 176.736 176.117 -0.356 0.000 1.078 351 I CA 0.100 61.291 61.300 -0.181 0.000 1.292 351 I CB 0.279 38.269 38.000 -0.017 0.000 1.423 351 I HN 1.018 nan 8.210 nan 0.000 0.493 352 A N 4.935 127.370 122.820 -0.641 0.000 1.943 352 A HA 0.059 4.379 4.320 -0.000 0.000 0.213 352 A C 0.753 178.202 177.584 -0.225 0.000 1.181 352 A CA 0.900 52.570 52.037 -0.612 0.000 0.653 352 A CB 0.163 18.435 19.000 -1.213 0.000 0.833 352 A HN 0.633 nan 8.150 nan 0.000 0.451 353 D N -2.274 118.069 120.400 -0.096 0.000 2.579 353 D HA 0.525 5.165 4.640 -0.000 0.000 0.257 353 D C -1.115 175.287 176.300 0.171 0.000 1.176 353 D CA -0.460 53.629 54.000 0.148 0.000 0.914 353 D CB 1.557 42.555 40.800 0.331 0.000 1.431 353 D HN 0.148 nan 8.370 nan 0.000 0.454 354 R N 1.236 121.883 120.500 0.245 0.000 2.512 354 R HA 0.478 4.818 4.340 -0.000 0.000 0.291 354 R C -1.946 174.331 176.300 -0.038 0.000 1.097 354 R CA -0.647 55.501 56.100 0.081 0.000 0.940 354 R CB 1.498 31.820 30.300 0.037 0.000 1.198 354 R HN 0.191 nan 8.270 nan 0.000 0.429 355 V N 5.537 125.253 119.914 -0.329 0.000 2.364 355 V HA 0.384 4.504 4.120 -0.000 0.000 0.272 355 V C -0.655 175.254 176.094 -0.308 0.000 1.036 355 V CA -0.466 61.418 62.300 -0.694 0.000 0.880 355 V CB 1.277 32.133 31.823 -1.611 0.000 0.991 355 V HN 0.630 nan 8.190 nan 0.000 0.460 356 K N 5.534 125.851 120.400 -0.138 0.000 2.264 356 K HA 0.433 4.753 4.320 -0.000 0.000 0.277 356 K C 0.088 176.766 176.600 0.130 0.000 1.067 356 K CA -0.174 56.160 56.287 0.079 0.000 0.900 356 K CB 1.459 34.123 32.500 0.273 0.000 1.124 356 K HN 0.904 nan 8.250 nan 0.000 0.469 357 T N -1.454 113.078 114.554 -0.037 0.000 2.883 357 T HA 0.307 4.657 4.350 -0.000 0.000 0.284 357 T C 1.002 175.413 174.700 -0.483 0.000 1.041 357 T CA -0.798 61.103 62.100 -0.332 0.000 1.007 357 T CB 1.360 70.082 68.868 -0.243 0.000 1.220 357 T HN 0.423 nan 8.240 nan 0.000 0.552 358 E N -0.431 119.282 120.200 -0.813 0.000 2.208 358 E HA 0.052 4.402 4.350 -0.000 0.000 0.193 358 E C 0.928 177.127 176.600 -0.668 0.000 0.988 358 E CA 1.062 56.993 56.400 -0.780 0.000 0.828 358 E CB -0.187 28.906 29.700 -1.012 0.000 0.763 358 E HN 0.612 nan 8.360 nan 0.000 0.478 359 F N 0.055 119.901 119.950 -0.174 0.000 2.399 359 F HA 0.214 4.741 4.527 -0.000 0.000 0.282 359 F C 1.069 176.823 175.800 -0.077 0.000 1.027 359 F CA 0.110 58.047 58.000 -0.105 0.000 1.333 359 F CB 0.034 38.974 39.000 -0.100 0.000 1.132 359 F HN -0.210 nan 8.300 nan 0.000 0.590 360 N N -1.223 117.528 118.700 0.085 0.000 2.545 360 N HA 0.238 4.978 4.740 -0.000 0.000 0.289 360 N C -1.816 173.685 175.510 -0.016 0.000 1.279 360 N CA -0.667 52.402 53.050 0.031 0.000 0.824 360 N CB 1.495 39.998 38.487 0.027 0.000 1.395 360 N HN -0.153 nan 8.380 nan 0.000 0.526 361 D N 0.782 121.175 120.400 -0.012 0.000 2.469 361 D HA 0.352 4.992 4.640 -0.000 0.000 0.251 361 D C -1.187 175.086 176.300 -0.046 0.000 1.173 361 D CA -0.231 53.753 54.000 -0.027 0.000 0.882 361 D CB 0.810 41.616 40.800 0.010 0.000 1.129 361 D HN 0.383 nan 8.370 nan 0.000 0.549 362 R N 2.354 122.794 120.500 -0.099 0.000 2.803 362 R HA 0.587 4.927 4.340 -0.000 0.000 0.276 362 R C -0.556 175.656 176.300 -0.147 0.000 0.978 362 R CA -0.914 55.117 56.100 -0.115 0.000 0.939 362 R CB 1.974 32.217 30.300 -0.095 0.000 1.179 362 R HN 0.256 nan 8.270 nan 0.000 0.472 363 L N 2.601 123.652 121.223 -0.287 0.000 2.322 363 L HA 0.577 4.917 4.340 -0.000 0.000 0.269 363 L C -0.049 176.613 176.870 -0.346 0.000 1.012 363 L CA -0.659 53.984 54.840 -0.328 0.000 0.815 363 L CB 1.467 43.227 42.059 -0.498 0.000 1.295 363 L HN 0.611 nan 8.230 nan 0.000 0.438 364 I N 2.073 122.532 120.570 -0.184 0.000 2.437 364 I HA 0.227 4.397 4.170 -0.000 0.000 0.279 364 I C -0.727 175.254 176.117 -0.226 0.000 1.028 364 I CA -0.445 60.768 61.300 -0.144 0.000 1.142 364 I CB 1.353 39.352 38.000 -0.000 0.000 1.266 364 I HN 0.338 nan 8.210 nan 0.000 0.461 365 F N 8.137 127.895 119.950 -0.320 0.000 2.410 365 F HA 0.572 5.099 4.527 0.000 0.000 0.348 365 F C -0.606 175.041 175.800 -0.255 0.000 1.106 365 F CA -0.344 57.508 58.000 -0.246 0.000 1.163 365 F CB 1.020 40.015 39.000 -0.008 0.000 1.129 365 F HN 0.051 nan 8.300 nan 0.000 0.516 366 V N 6.386 125.611 119.914 -1.147 0.000 2.443 366 V HA 0.196 4.316 4.120 -0.000 0.000 0.293 366 V C -0.255 175.275 176.094 -0.940 0.000 1.021 366 V CA -1.020 60.747 62.300 -0.888 0.000 0.848 366 V CB 1.316 32.733 31.823 -0.677 0.000 0.998 366 V HN 0.808 nan 8.190 nan 0.000 0.424 367 E N 2.523 122.310 120.200 -0.689 0.000 2.384 367 E HA 0.148 4.498 4.350 -0.000 0.000 0.266 367 E C 0.471 177.012 176.600 -0.100 0.000 1.012 367 E CA -0.005 56.218 56.400 -0.296 0.000 0.901 367 E CB 0.935 30.648 29.700 0.022 0.000 0.967 367 E HN 0.682 nan 8.360 nan 0.000 0.435 368 S N 2.566 118.260 115.700 -0.009 0.000 2.540 368 S HA 0.250 4.720 4.470 -0.000 0.000 0.218 368 S C 0.602 175.222 174.600 0.032 0.000 0.977 368 S CA 0.132 58.352 58.200 0.035 0.000 0.918 368 S CB 0.500 63.732 63.200 0.052 0.000 0.806 368 S HN 0.929 nan 8.310 nan 0.000 0.496 369 G N 2.130 110.953 108.800 0.039 0.000 2.525 369 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.248 369 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.248 369 G C -0.271 174.645 174.900 0.027 0.000 1.238 369 G CA 0.019 45.141 45.100 0.036 0.000 0.926 369 G HN 0.342 nan 8.290 nan 0.000 0.574 370 D N -0.767 119.645 120.400 0.019 0.000 2.708 370 D HA -0.151 4.489 4.640 -0.000 0.000 0.236 370 D C 1.322 177.628 176.300 0.010 0.000 1.146 370 D CA 1.877 55.885 54.000 0.012 0.000 0.662 370 D CB -0.503 40.302 40.800 0.009 0.000 1.059 370 D HN 0.770 nan 8.370 nan 0.000 0.428 371 K N -0.464 119.940 120.400 0.008 0.000 2.007 371 K HA 0.012 4.332 4.320 -0.000 0.000 0.206 371 K C -0.845 175.753 176.600 -0.004 0.000 1.047 371 K CA 0.755 57.041 56.287 -0.002 0.000 0.937 371 K CB -0.198 32.295 32.500 -0.012 0.000 0.718 371 K HN 0.339 nan 8.250 nan 0.000 0.438 372 P HA 0.000 nan 4.420 nan 0.000 0.216 372 P CA 0.000 63.100 63.100 0.000 0.000 0.800 372 P CB 0.000 31.701 31.700 0.001 0.000 0.726